# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2036196'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H60 Ca2 N24 O34 S4'
_chemical_formula_weight         1917.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.493(5)
_cell_length_b                   15.940(5)
_cell_length_c                   28.368(5)
_cell_angle_alpha                95.591(5)
_cell_angle_beta                 94.067(5)
_cell_angle_gamma                102.427(5)
_cell_volume                     4591(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3492
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      21.48

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25894
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.724
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             16089
_reflns_number_gt                9100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16089
_refine_ls_number_parameters     1157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.2001
_refine_ls_wR_factor_gt          0.1798
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.56331(9) 0.68205(6) 0.85786(3) 0.0396(3) Uani 1 1 d . . . . .
Ca2 Ca -0.28292(9) 0.80050(6) 0.65791(3) 0.0373(2) Uani 1 1 d . . . . .
O1 O 0.4592(3) 0.8022(2) 0.87655(11) 0.0426(8) Uani 1 1 d . . . . .
O2 O 0.3395(3) 0.60860(19) 0.86478(11) 0.0396(7) Uani 1 1 d . . . . .
O3 O 0.2847(3) 0.4913(2) 0.74616(10) 0.0425(8) Uani 1 1 d . . . . .
O4 O 0.3465(3) 0.6061(2) 0.65731(11) 0.0433(8) Uani 1 1 d . . . . .
O5 O 0.4895(3) 0.82097(18) 0.66388(10) 0.0346(7) Uani 1 1 d . . . . .
O6 O 0.5431(3) 0.9159(2) 0.77842(10) 0.0423(8) Uani 1 1 d . . . . .
O7 O -0.0584(3) 0.87041(19) 0.65312(10) 0.0379(7) Uani 1 1 d . . . . .
O8 O -0.1779(3) 0.68031(19) 0.64060(10) 0.0361(7) Uani 1 1 d . . . . .
O9 O -0.2644(3) 0.56631(19) 0.73592(10) 0.0378(7) Uani 1 1 d . . . . .
O10 O -0.2089(3) 0.66671(19) 0.85320(11) 0.0403(8) Uani 1 1 d . . . . .
O11 O -0.0680(3) 0.8929(2) 0.87006(12) 0.0480(8) Uani 1 1 d . . . . .
O12 O -0.0038(3) 0.9860(2) 0.77461(11) 0.0456(8) Uani 1 1 d . . . . .
O13 O 0.3336(5) 0.5523(3) 0.50368(16) 0.1002(17) Uani 1 1 d . . . . .
O14 O 0.2946(4) 0.4141(3) 0.45705(12) 0.0777(13) Uani 1 1 d . . . . .
O15 O 0.1359(4) 0.4443(4) 0.50767(16) 0.0960(16) Uani 1 1 d . . . . .
O16 O 0.7859(4) 0.2821(2) 0.82163(16) 0.0778(13) Uani 1 1 d . . . . .
O17 O 0.5607(4) 0.2244(3) 0.83398(14) 0.0775(12) Uani 1 1 d . . . . .
O18 O 0.6785(4) 0.1384(2) 0.78791(15) 0.0753(12) Uani 1 1 d . . . . .
O19 O 0.0167(5) 0.1704(2) 0.55994(13) 0.0763(13) Uani 1 1 d . . . . .
O20 O -0.0467(5) 0.0319(2) 0.58921(14) 0.0787(13) Uani 1 1 d . . . . .
O21 O -0.1996(5) 0.1219(4) 0.58312(16) 0.118(2) Uani 1 1 d . . . . .
O22 O 0.3035(7) 0.4374(4) 0.9478(2) 0.142(3) Uani 1 1 d . . . . .
O23 O 0.2186(6) 0.3054(5) 0.98023(16) 0.127(2) Uani 1 1 d . . . . .
O24 O 0.4321(5) 0.3313(3) 0.95569(16) 0.0974(16) Uani 1 1 d . . . . .
O1W O 0.4447(7) 0.7177(4) 0.7790(2) 0.138(2) Uani 1 1 d . . . . .
O2W O 0.6905(4) 0.8060(2) 0.82507(14) 0.0669(11) Uani 1 1 d . . . . .
O3W O 0.6440(4) 0.7490(3) 0.93793(13) 0.0701(11) Uani 1 1 d . . . . .
O4W O 0.5660(4) 0.5573(3) 0.90386(16) 0.0870(14) Uani 1 1 d . . . . .
O5W O 0.5282(4) 0.5668(3) 0.79381(13) 0.0715(12) Uani 1 1 d . . . . .
O6W O -0.2450(4) 0.9139(3) 0.72323(14) 0.0889(15) Uani 1 1 d . . . . .
O7W O -0.2999(4) 0.9248(2) 0.61568(14) 0.0717(11) Uani 1 1 d . . . . .
O8W O -0.3684(3) 0.7340(2) 0.57855(11) 0.0550(9) Uani 1 1 d . . . . .
O9W O -0.4051(3) 0.6824(2) 0.69436(12) 0.0492(9) Uani 1 1 d . . . . .
O10W O -0.1582(7) 0.7693(5) 0.7399(2) 0.166(3) Uani 1 1 d . . . . .
S1 S 0.27240(15) 0.46057(9) 0.49963(5) 0.0560(4) Uani 1 1 d . . . . .
S2 S 0.66403(13) 0.22469(8) 0.80286(5) 0.0496(3) Uani 1 1 d . . . . .
S3 S -0.06573(14) 0.11911(9) 0.59038(5) 0.0535(4) Uani 1 1 d . . . . .
S4 S 0.3015(2) 0.34501(13) 0.94852(6) 0.0835(6) Uani 1 1 d . . . . .
C1 C 0.3785(4) 0.8370(3) 0.89439(14) 0.0312(10) Uani 1 1 d . . . . .
C2 C 0.2626(4) 0.9421(3) 0.91606(14) 0.0321(10) Uani 1 1 d . . . . .
H2 H 0.299881 0.990471 0.940635 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0416(5) 0.8935(3) 0.88887(16) 0.0369(11) Uani 1 1 d . . . . .
C4 C 0.2050(4) 0.8587(3) 0.93819(15) 0.0324(10) Uani 1 1 d . . . . .
H4 H 0.206028 0.869491 0.972834 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2878(4) 0.7202(3) 0.94169(15) 0.0331(10) Uani 1 1 d . . . . .
H5A H 0.266911 0.724030 0.974479 0.040 Uiso 1 1 calc R U . . .
H5B H 0.374563 0.708146 0.941359 0.040 Uiso 1 1 calc R U . . .
C6 C -0.0258(4) 0.7627(3) 0.92886(16) 0.0364(11) Uani 1 1 d . . . . .
H6A H -0.012612 0.761457 0.962959 0.044 Uiso 1 1 calc R U . . .
H6B H -0.111415 0.774772 0.921855 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2295(4) 0.5995(3) 0.87818(14) 0.0288(9) Uani 1 1 d . . . . .
C8 C 0.0557(4) 0.6202(3) 0.92257(14) 0.0293(10) Uani 1 1 d . . . . .
C9 C 0.0087(4) 0.5370(3) 0.88605(14) 0.0290(9) Uani 1 1 d . . . . .
C10 C -0.1182(4) 0.6366(3) 0.87010(15) 0.0297(10) Uani 1 1 d . . . . .
C11 C 0.0380(5) 0.6073(3) 0.97425(15) 0.0450(12) Uani 1 1 d . . . . .
H11A H 0.092017 0.569709 0.984597 0.068 Uiso 1 1 calc R U . . .
H11B H -0.052180 0.581752 0.977266 0.068 Uiso 1 1 calc R U . . .
H11C H 0.063128 0.662143 0.993558 0.068 Uiso 1 1 calc R U . . .
C12 C -0.0335(5) 0.4524(3) 0.90796(16) 0.0435(12) Uani 1 1 d . . . . .
H12A H -0.057244 0.404943 0.883115 0.065 Uiso 1 1 calc R U . . .
H12B H -0.107419 0.455102 0.925679 0.065 Uiso 1 1 calc R U . . .
H12C H 0.037785 0.444180 0.928833 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1392(4) 0.4641(3) 0.82721(14) 0.0322(10) Uani 1 1 d . . . . .
H13A H 0.231764 0.464531 0.827237 0.039 Uiso 1 1 calc R U . . .
H13B H 0.096447 0.410733 0.838642 0.039 Uiso 1 1 calc R U . . .
C14 C -0.1851(4) 0.4959(3) 0.82108(14) 0.0308(10) Uani 1 1 d . . . . .
H14A H -0.268753 0.512288 0.817400 0.037 Uiso 1 1 calc R U . . .
H14B H -0.201026 0.439225 0.832217 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1634(4) 0.4739(3) 0.74229(15) 0.0298(10) Uani 1 1 d . . . . .
C16 C -0.0506(4) 0.4316(3) 0.76228(14) 0.0277(9) Uani 1 1 d . . . . .
H16 H -0.083292 0.373812 0.771631 0.033 Uiso 1 1 calc R U . . .
C17 C -0.0513(4) 0.4293(3) 0.70779(15) 0.0295(10) Uani 1 1 d . . . . .
H17 H -0.088329 0.371001 0.691646 0.035 Uiso 1 1 calc R U . . .
C18 C -0.1843(4) 0.5203(3) 0.73602(15) 0.0297(10) Uani 1 1 d . . . . .
C19 C 0.1386(4) 0.4557(3) 0.65509(14) 0.0323(10) Uani 1 1 d . . . . .
H19A H 0.088244 0.405092 0.634918 0.039 Uiso 1 1 calc R U . . .
H19B H 0.228295 0.449052 0.659353 0.039 Uiso 1 1 calc R U . . .
C20 C -0.1727(4) 0.5038(3) 0.64914(15) 0.0322(10) Uani 1 1 d . . . . .
H20A H -0.253895 0.523525 0.649365 0.039 Uiso 1 1 calc R U . . .
H20B H -0.190322 0.449040 0.628966 0.039 Uiso 1 1 calc R U . . .
C21 C 0.2427(4) 0.5989(3) 0.63283(14) 0.0299(10) Uani 1 1 d . . . . .
C22 C 0.0259(4) 0.5424(3) 0.60133(14) 0.0291(9) Uani 1 1 d . . . . .
H22 H -0.007861 0.493326 0.576854 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0819(4) 0.6275(3) 0.57982(14) 0.0289(9) Uani 1 1 d . . . . .
H23 H 0.082458 0.617785 0.545194 0.035 Uiso 1 1 calc R U . . .
C24 C -0.0947(4) 0.6462(3) 0.62247(14) 0.0288(9) Uani 1 1 d . . . . .
C25 C 0.3093(4) 0.7240(3) 0.58832(16) 0.0344(10) Uani 1 1 d . . . . .
H25A H 0.294300 0.723639 0.554154 0.041 Uiso 1 1 calc R U . . .
H25B H 0.395463 0.712600 0.595157 0.041 Uiso 1 1 calc R U . . .
C26 C -0.0043(4) 0.7634(3) 0.57495(14) 0.0289(9) Uani 1 1 d . . . . .
H26A H -0.091793 0.774353 0.574525 0.035 Uiso 1 1 calc R U . . .
H26B H 0.017334 0.757820 0.542281 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4017(4) 0.8507(3) 0.64615(14) 0.0268(9) Uani 1 1 d . . . . .
C28 C 0.2256(4) 0.8661(3) 0.59380(14) 0.0280(9) Uani 1 1 d . . . . .
C29 C 0.2692(4) 0.9497(3) 0.63115(14) 0.0291(9) Uani 1 1 d . . . . .
C30 C 0.0507(4) 0.8828(3) 0.63910(14) 0.0271(9) Uani 1 1 d . . . . .
C31 C 0.2428(5) 0.8802(3) 0.54199(15) 0.0443(12) Uani 1 1 d . . . . .
H31A H 0.222302 0.825350 0.522605 0.066 Uiso 1 1 calc R U . . .
H31B H 0.331921 0.908802 0.539255 0.066 Uiso 1 1 calc R U . . .
H31C H 0.185112 0.915331 0.531509 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3044(5) 1.0351(3) 0.60956(18) 0.0451(12) Uani 1 1 d . . . . .
H32A H 0.333407 1.081881 0.634593 0.068 Uiso 1 1 calc R U . . .
H32B H 0.228711 1.043815 0.591336 0.068 Uiso 1 1 calc R U . . .
H32C H 0.373327 1.033116 0.589226 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4672(4) 0.9913(3) 0.69566(15) 0.0350(10) Uani 1 1 d . . . . .
H33A H 0.550060 0.973946 0.699466 0.042 Uiso 1 1 calc R U . . .
H33B H 0.484898 1.048788 0.685610 0.042 Uiso 1 1 calc R U . . .
C34 C 0.1345(4) 1.0141(3) 0.69213(15) 0.0365(11) Uani 1 1 d . . . . .
H34A H 0.170306 1.068953 0.680796 0.044 Uiso 1 1 calc R U . . .
H34B H 0.040749 1.008742 0.692669 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4636(4) 0.9622(3) 0.77953(15) 0.0310(10) Uani 1 1 d . . . . .
C36 C 0.3294(4) 1.0509(3) 0.75507(15) 0.0321(10) Uani 1 1 d . . . . .
H36 H 0.358936 1.108868 0.745531 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1162(5) 1.0077(3) 0.77754(16) 0.0344(10) Uani 1 1 d . . . . .
C38 C 0.3340(4) 1.0533(3) 0.80944(15) 0.0314(10) Uani 1 1 d . . . . .
H38 H 0.375529 1.111093 0.825353 0.038 Uiso 1 1 calc R U . . .
C39 C 0.4562(4) 0.9771(3) 0.86633(15) 0.0356(10) Uani 1 1 d . . . . .
H39A H 0.536109 0.955900 0.865167 0.043 Uiso 1 1 calc R U . . .
H39B H 0.477398 1.032300 0.886111 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1528(5) 1.0339(3) 0.86528(15) 0.0369(11) Uani 1 1 d . . . . .
H40A H 0.209070 1.082957 0.884953 0.044 Uiso 1 1 calc R U . . .
H40B H 0.065021 1.044326 0.862638 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6126(5) 0.2657(3) 0.75096(18) 0.0456(12) Uani 1 1 d . . . . .
C42 C 0.6201(5) 0.2257(3) 0.70648(19) 0.0516(13) Uani 1 1 d . . . . .
H42 H 0.657776 0.177942 0.703503 0.062 Uiso 1 1 calc R U . . .
C43 C 0.5723(5) 0.2555(3) 0.6656(2) 0.0565(14) Uani 1 1 d . . . . .
H43 H 0.578018 0.227193 0.635831 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5155(5) 0.3279(3) 0.66907(18) 0.0451(12) Uani 1 1 d . . . . .
C45 C 0.5127(5) 0.3698(3) 0.71436(18) 0.0466(12) Uani 1 1 d . . . . .
H45 H 0.478244 0.418921 0.717404 0.056 Uiso 1 1 calc R U . . .
C46 C 0.5601(5) 0.3401(3) 0.75510(19) 0.0471(12) Uani 1 1 d . . . . .
H46 H 0.557207 0.369128 0.784923 0.057 Uiso 1 1 calc R U . . .
C47 C 0.4599(5) 0.3590(3) 0.62629(17) 0.0434(12) Uani 1 1 d . . . . .
C48 C 0.3856(5) 0.3027(3) 0.58959(18) 0.0537(14) Uani 1 1 d . . . . .
H48 H 0.373510 0.243487 0.591014 0.064 Uiso 1 1 calc R U . . .
C49 C 0.3281(5) 0.3317(3) 0.55053(18) 0.0538(14) Uani 1 1 d . . . . .
H49 H 0.275951 0.292583 0.526657 0.065 Uiso 1 1 calc R U . . .
C50 C 0.3498(5) 0.4204(3) 0.54772(16) 0.0428(12) Uani 1 1 d . . . . .
C51 C 0.4265(5) 0.4775(3) 0.58376(17) 0.0431(12) Uani 1 1 d . . . . .
H51 H 0.442534 0.536641 0.581655 0.052 Uiso 1 1 calc R U . . .
C52 C 0.4791(4) 0.4476(3) 0.62251(17) 0.0427(12) Uani 1 1 d . . . . .
H52 H 0.528673 0.486912 0.646846 0.051 Uiso 1 1 calc R U . . .
C53 C 0.2370(6) 0.2965(4) 0.89032(19) 0.0559(14) Uani 1 1 d . . . . .
C54 C 0.3182(6) 0.3037(4) 0.8538(2) 0.0622(15) Uani 1 1 d . . . . .
H54 H 0.407537 0.327134 0.860659 0.075 Uiso 1 1 calc R U . . .
C55 C 0.2674(5) 0.2764(4) 0.80787(18) 0.0537(14) Uani 1 1 d . . . . .
H55 H 0.323453 0.280957 0.783825 0.064 Uiso 1 1 calc R U . . .
C56 C 0.1360(5) 0.2425(3) 0.79612(17) 0.0412(12) Uani 1 1 d . . . . .
C57 C 0.0571(5) 0.2316(3) 0.83291(17) 0.0493(13) Uani 1 1 d . . . . .
H57 H -0.031258 0.205128 0.826122 0.059 Uiso 1 1 calc R U . . .
C58 C 0.1063(6) 0.2591(3) 0.8796(2) 0.0570(15) Uani 1 1 d . . . . .
H58 H 0.050891 0.252291 0.903816 0.068 Uiso 1 1 calc R U . . .
C59 C 0.0803(5) 0.2190(3) 0.74483(17) 0.0409(12) Uani 1 1 d . . . . .
C60 C 0.1512(5) 0.2502(3) 0.70801(18) 0.0462(12) Uani 1 1 d . . . . .
H60 H 0.230729 0.289959 0.715483 0.055 Uiso 1 1 calc R U . . .
C61 C 0.1075(5) 0.2242(3) 0.66152(18) 0.0447(12) Uani 1 1 d . . . . .
H61 H 0.157729 0.244991 0.637658 0.054 Uiso 1 1 calc R U . . .
C62 C -0.0136(5) 0.1661(3) 0.64980(17) 0.0411(12) Uani 1 1 d . . . . .
C63 C -0.0872(5) 0.1386(3) 0.68565(17) 0.0467(12) Uani 1 1 d . . . . .
H63 H -0.169357 0.101735 0.678211 0.056 Uiso 1 1 calc R U . . .
C64 C -0.0411(5) 0.1648(3) 0.73244(18) 0.0477(13) Uani 1 1 d . . . . .
H64 H -0.092867 0.145668 0.756229 0.057 Uiso 1 1 calc R U . . .
N1 N 0.3631(3) 0.9177(2) 0.88836(12) 0.0332(8) Uani 1 1 d . . . . .
N2 N 0.1507(3) 0.9574(2) 0.88864(13) 0.0361(9) Uani 1 1 d . . . . .
N3 N 0.2914(3) 0.8026(2) 0.92450(12) 0.0335(8) Uani 1 1 d . . . . .
N4 N 0.0735(3) 0.8328(2) 0.91531(13) 0.0340(8) Uani 1 1 d . . . . .
N5 N 0.1938(3) 0.6480(2) 0.91446(12) 0.0309(8) Uani 1 1 d . . . . .
N6 N -0.0251(3) 0.6781(2) 0.90522(12) 0.0312(8) Uani 1 1 d . . . . .
N7 N 0.1241(3) 0.5361(2) 0.85986(11) 0.0267(8) Uani 1 1 d . . . . .
N8 N -0.1006(3) 0.5568(2) 0.85709(12) 0.0299(8) Uani 1 1 d . . . . .
N9 N 0.0861(3) 0.4648(2) 0.77892(12) 0.0311(8) Uani 1 1 d . . . . .
N10 N -0.1354(3) 0.4890(2) 0.77482(12) 0.0302(8) Uani 1 1 d . . . . .
N11 N 0.0871(3) 0.4579(2) 0.70082(12) 0.0313(8) Uani 1 1 d . . . . .
N12 N -0.1332(3) 0.4897(2) 0.69655(12) 0.0301(8) Uani 1 1 d . . . . .
N13 N 0.1369(3) 0.5313(2) 0.63074(12) 0.0315(8) Uani 1 1 d . . . . .
N14 N -0.0774(3) 0.5658(2) 0.62864(11) 0.0278(8) Uani 1 1 d . . . . .
N15 N 0.2118(3) 0.6556(2) 0.60348(12) 0.0298(8) Uani 1 1 d . . . . .
N16 N -0.0062(3) 0.6827(2) 0.59371(12) 0.0295(8) Uani 1 1 d . . . . .
N17 N 0.3075(3) 0.8101(2) 0.61158(12) 0.0294(8) Uani 1 1 d . . . . .
N18 N 0.0869(3) 0.8373(2) 0.60100(12) 0.0308(8) Uani 1 1 d . . . . .
N19 N 0.3825(3) 0.9322(2) 0.65831(11) 0.0276(8) Uani 1 1 d . . . . .
N20 N 0.1562(3) 0.9452(2) 0.65867(12) 0.0298(8) Uani 1 1 d . . . . .
N21 N 0.4146(3) 0.9954(2) 0.74110(12) 0.0312(8) Uani 1 1 d . . . . .
N22 N 0.1909(3) 1.0155(2) 0.73983(13) 0.0348(9) Uani 1 1 d . . . . .
N23 N 0.4130(3) 0.9908(2) 0.81875(12) 0.0330(8) Uani 1 1 d . . . . .
N24 N 0.1985(3) 1.0289(2) 0.81828(13) 0.0353(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O5W 2.403(4) . ?
Ca1 O2 2.419(3) . ?
Ca1 O3W 2.425(4) . ?
Ca1 O1 2.434(3) . ?
Ca1 O2W 2.439(4) . ?
Ca1 O10 2.465(3) 1_655 ?
Ca1 O4W 2.486(4) . ?
Ca1 O1W 2.652(7) . ?
Ca2 O7 2.399(3) . ?
Ca2 O9W 2.406(3) . ?
Ca2 O6W 2.407(4) . ?
Ca2 O8W 2.415(3) . ?
Ca2 O8 2.435(3) . ?
Ca2 O7W 2.445(4) . ?
Ca2 O5 2.494(3) 1_455 ?
Ca2 O10W 2.729(7) . ?
O1 C1 1.221(5) . ?
O2 C7 1.224(5) . ?
O3 C15 1.237(5) . ?
O4 C21 1.227(5) . ?
O5 C27 1.224(5) . ?
O6 C35 1.228(5) . ?
O7 C30 1.221(5) . ?
O8 C24 1.239(5) . ?
O9 C18 1.228(5) . ?
O10 C10 1.242(5) . ?
O11 C3 1.231(5) . ?
O12 C37 1.227(5) . ?
O13 S1 1.454(4) . ?
O14 S1 1.415(4) . ?
O15 S1 1.438(5) . ?
O16 S2 1.436(4) . ?
O17 S2 1.445(4) . ?
O18 S2 1.442(4) . ?
O19 S3 1.450(4) . ?
O20 S3 1.443(4) . ?
O21 S3 1.416(5) . ?
O22 S4 1.470(5) . ?
O23 S4 1.396(6) . ?
O24 S4 1.438(5) . ?
S1 C50 1.780(5) . ?
S2 C41 1.764(5) . ?
S3 C62 1.774(5) . ?
S4 C53 1.774(6) . ?
C1 N1 1.356(5) . ?
C1 N3 1.360(5) . ?
C2 N2 1.440(5) . ?
C2 N1 1.454(5) . ?
C2 C4 1.549(6) . ?
C3 N2 1.359(6) . ?
C3 N4 1.363(6) . ?
C4 N4 1.439(5) . ?
C4 N3 1.450(5) . ?
C5 N3 1.440(5) . ?
C5 N5 1.458(5) . ?
C6 N6 1.448(5) . ?
C6 N4 1.457(5) . ?
C7 N5 1.349(5) . ?
C7 N7 1.360(5) . ?
C8 N5 1.462(5) . ?
C8 N6 1.477(5) . ?
C8 C11 1.519(6) . ?
C8 C9 1.567(6) . ?
C9 N7 1.467(5) . ?
C9 N8 1.471(5) . ?
C9 C12 1.532(6) . ?
C10 N8 1.344(5) . ?
C10 N6 1.357(5) . ?
C13 N9 1.444(5) . ?
C13 N7 1.446(5) . ?
C14 N8 1.442(5) . ?
C14 N10 1.449(5) . ?
C15 N11 1.346(5) . ?
C15 N9 1.363(5) . ?
C16 N9 1.445(5) . ?
C16 N10 1.445(5) . ?
C16 C17 1.542(6) . ?
C17 N11 1.458(5) . ?
C17 N12 1.464(5) . ?
C18 N10 1.364(5) . ?
C18 N12 1.368(5) . ?
C19 N11 1.441(5) . ?
C19 N13 1.449(5) . ?
C20 N12 1.432(5) . ?
C20 N14 1.445(5) . ?
C21 N15 1.360(5) . ?
C21 N13 1.364(5) . ?
C22 N13 1.437(5) . ?
C22 N14 1.466(5) . ?
C22 C23 1.557(6) . ?
C23 N15 1.435(5) . ?
C23 N16 1.456(5) . ?
C24 N16 1.355(5) . ?
C24 N14 1.358(5) . ?
C25 N15 1.447(5) . ?
C25 N17 1.467(5) . ?
C26 N16 1.435(5) . ?
C26 N18 1.448(5) . ?
C27 N17 1.350(5) . ?
C27 N19 1.371(5) . ?
C28 N18 1.463(5) . ?
C28 N17 1.465(5) . ?
C28 C31 1.526(6) . ?
C28 C29 1.581(6) . ?
C29 N20 1.458(5) . ?
C29 N19 1.463(5) . ?
C29 C32 1.531(6) . ?
C30 N20 1.362(5) . ?
C30 N18 1.365(5) . ?
C33 N21 1.439(5) . ?
C33 N19 1.453(5) . ?
C34 N22 1.434(5) . ?
C34 N20 1.447(5) . ?
C35 N23 1.347(5) . ?
C35 N21 1.372(5) . ?
C36 N21 1.435(5) . ?
C36 N22 1.459(5) . ?
C36 C38 1.536(6) . ?
C37 N24 1.361(6) . ?
C37 N22 1.370(6) . ?
C38 N24 1.437(5) . ?
C38 N23 1.458(5) . ?
C39 N1 1.431(5) . ?
C39 N23 1.445(5) . ?
C40 N2 1.440(5) . ?
C40 N24 1.449(5) . ?
C41 C42 1.372(7) . ?
C41 C46 1.410(7) . ?
C42 C43 1.396(7) . ?
C43 C44 1.407(7) . ?
C44 C45 1.394(7) . ?
C44 C47 1.483(7) . ?
C45 C46 1.391(7) . ?
C47 C48 1.378(7) . ?
C47 C52 1.399(7) . ?
C48 C49 1.390(7) . ?
C49 C50 1.394(7) . ?
C50 C51 1.382(6) . ?
C51 C52 1.367(6) . ?
C53 C58 1.372(8) . ?
C53 C54 1.384(8) . ?
C54 C55 1.366(7) . ?
C55 C56 1.372(7) . ?
C56 C57 1.379(7) . ?
C56 C59 1.509(7) . ?
C57 C58 1.381(7) . ?
C59 C64 1.377(7) . ?
C59 C60 1.394(7) . ?
C60 C61 1.359(7) . ?
C61 C62 1.399(7) . ?
C62 C63 1.370(7) . ?
C63 C64 1.373(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5W Ca1 O2 78.40(12) . . ?
O5W Ca1 O3W 153.54(15) . . ?
O2 Ca1 O3W 104.16(13) . . ?
O5W Ca1 O1 133.83(13) . . ?
O2 Ca1 O1 77.77(11) . . ?
O3W Ca1 O1 71.31(12) . . ?
O5W Ca1 O2W 103.98(14) . . ?
O2 Ca1 O2W 141.42(12) . . ?
O3W Ca1 O2W 90.38(15) . . ?
O1 Ca1 O2W 73.40(12) . . ?
O5W Ca1 O10 80.58(12) . 1_655 ?
O2 Ca1 O10 145.92(11) . 1_655 ?
O3W Ca1 O10 83.77(12) . 1_655 ?
O1 Ca1 O10 135.13(11) . 1_655 ?
O2W Ca1 O10 70.00(12) . 1_655 ?
O5W Ca1 O4W 79.94(16) . . ?
O2 Ca1 O4W 71.34(13) . . ?
O3W Ca1 O4W 76.17(15) . . ?
O1 Ca1 O4W 127.27(14) . . ?
O2W Ca1 O4W 147.23(15) . . ?
O10 Ca1 O4W 78.82(13) 1_655 . ?
O5W Ca1 O1W 66.76(17) . . ?
O2 Ca1 O1W 79.48(17) . . ?
O3W Ca1 O1W 139.68(17) . . ?
O1 Ca1 O1W 70.36(15) . . ?
O2W Ca1 O1W 67.07(18) . . ?
O10 Ca1 O1W 115.88(16) 1_655 . ?
O4W Ca1 O1W 139.39(19) . . ?
O7 Ca2 O9W 138.47(11) . . ?
O7 Ca2 O6W 77.95(12) . . ?
O9W Ca2 O6W 100.35(14) . . ?
O7 Ca2 O8W 106.41(12) . . ?
O9W Ca2 O8W 92.80(13) . . ?
O6W Ca2 O8W 154.22(15) . . ?
O7 Ca2 O8 76.59(11) . . ?
O9W Ca2 O8 74.33(11) . . ?
O6W Ca2 O8 131.69(14) . . ?
O8W Ca2 O8 73.18(11) . . ?
O7 Ca2 O7W 76.76(13) . . ?
O9W Ca2 O7W 144.38(13) . . ?
O6W Ca2 O7W 79.22(16) . . ?
O8W Ca2 O7W 77.22(13) . . ?
O8 Ca2 O7W 132.09(12) . . ?
O7 Ca2 O5 145.71(10) . 1_455 ?
O9W Ca2 O5 71.19(10) . 1_455 ?
O6W Ca2 O5 79.69(12) . 1_455 ?
O8W Ca2 O5 83.79(11) . 1_455 ?
O8 Ca2 O5 137.14(11) . 1_455 ?
O7W Ca2 O5 73.75(12) . 1_455 ?
O7 Ca2 O10W 76.61(17) . . ?
O9W Ca2 O10W 66.21(17) . . ?
O6W Ca2 O10W 63.7(2) . . ?
O8W Ca2 O10W 142.00(18) . . ?
O8 Ca2 O10W 70.81(17) . . ?
O7W Ca2 O10W 137.89(19) . . ?
O5 Ca2 O10W 115.49(17) 1_455 . ?
C1 O1 Ca1 154.6(3) . . ?
C7 O2 Ca1 156.5(3) . . ?
C27 O5 Ca2 145.5(3) . 1_655 ?
C30 O7 Ca2 158.2(3) . . ?
C24 O8 Ca2 153.2(3) . . ?
C10 O10 Ca1 146.7(3) . 1_455 ?
O14 S1 O15 112.3(3) . . ?
O14 S1 O13 113.2(3) . . ?
O15 S1 O13 113.0(3) . . ?
O14 S1 C50 107.4(2) . . ?
O15 S1 C50 105.0(2) . . ?
O13 S1 C50 105.3(2) . . ?
O16 S2 O18 112.8(3) . . ?
O16 S2 O17 113.4(3) . . ?
O18 S2 O17 111.9(3) . . ?
O16 S2 C41 106.0(2) . . ?
O18 S2 C41 106.1(2) . . ?
O17 S2 C41 106.0(2) . . ?
O21 S3 O20 112.6(4) . . ?
O21 S3 O19 113.4(3) . . ?
O20 S3 O19 112.8(3) . . ?
O21 S3 C62 105.6(3) . . ?
O20 S3 C62 104.6(2) . . ?
O19 S3 C62 106.9(2) . . ?
O23 S4 O24 112.6(3) . . ?
O23 S4 O22 113.6(4) . . ?
O24 S4 O22 111.0(4) . . ?
O23 S4 C53 107.4(3) . . ?
O24 S4 C53 107.0(3) . . ?
O22 S4 C53 104.7(3) . . ?
O1 C1 N1 125.4(4) . . ?
O1 C1 N3 126.0(4) . . ?
N1 C1 N3 108.5(4) . . ?
N2 C2 N1 115.3(3) . . ?
N2 C2 C4 103.1(3) . . ?
N1 C2 C4 103.4(3) . . ?
O11 C3 N2 125.6(4) . . ?
O11 C3 N4 126.2(4) . . ?
N2 C3 N4 108.2(4) . . ?
N4 C4 N3 115.1(3) . . ?
N4 C4 C2 103.0(3) . . ?
N3 C4 C2 102.5(3) . . ?
N3 C5 N5 114.5(3) . . ?
N6 C6 N4 114.3(3) . . ?
O2 C7 N5 126.1(4) . . ?
O2 C7 N7 125.1(4) . . ?
N5 C7 N7 108.8(4) . . ?
N5 C8 N6 112.8(3) . . ?
N5 C8 C11 112.1(4) . . ?
N6 C8 C11 111.3(3) . . ?
N5 C8 C9 102.4(3) . . ?
N6 C8 C9 102.2(3) . . ?
C11 C8 C9 115.4(3) . . ?
N7 C9 N8 112.8(3) . . ?
N7 C9 C12 110.9(3) . . ?
N8 C9 C12 111.7(4) . . ?
N7 C9 C8 102.6(3) . . ?
N8 C9 C8 103.0(3) . . ?
C12 C9 C8 115.3(3) . . ?
O10 C10 N8 124.7(4) . . ?
O10 C10 N6 125.2(4) . . ?
N8 C10 N6 110.1(4) . . ?
N9 C13 N7 114.3(3) . . ?
N8 C14 N10 115.3(3) . . ?
O3 C15 N11 125.0(4) . . ?
O3 C15 N9 125.7(4) . . ?
N11 C15 N9 109.2(4) . . ?
N9 C16 N10 114.7(3) . . ?
N9 C16 C17 103.2(3) . . ?
N10 C16 C17 104.0(3) . . ?
N11 C17 N12 115.2(3) . . ?
N11 C17 C16 103.3(3) . . ?
N12 C17 C16 103.0(3) . . ?
O9 C18 N10 126.0(4) . . ?
O9 C18 N12 125.1(4) . . ?
N10 C18 N12 108.9(4) . . ?
N11 C19 N13 114.9(3) . . ?
N12 C20 N14 114.3(3) . . ?
O4 C21 N15 126.9(4) . . ?
O4 C21 N13 125.1(4) . . ?
N15 C21 N13 108.0(4) . . ?
N13 C22 N14 113.3(3) . . ?
N13 C22 C23 102.6(3) . . ?
N14 C22 C23 102.5(3) . . ?
N15 C23 N16 113.7(3) . . ?
N15 C23 C22 103.3(3) . . ?
N16 C23 C22 103.1(3) . . ?
O8 C24 N16 125.9(4) . . ?
O8 C24 N14 125.1(4) . . ?
N16 C24 N14 109.0(3) . . ?
N15 C25 N17 113.1(3) . . ?
N16 C26 N18 114.9(3) . . ?
O5 C27 N17 126.5(4) . . ?
O5 C27 N19 125.3(4) . . ?
N17 C27 N19 108.2(3) . . ?
N18 C28 N17 113.4(3) . . ?
N18 C28 C31 111.1(3) . . ?
N17 C28 C31 112.3(3) . . ?
N18 C28 C29 101.8(3) . . ?
N17 C28 C29 101.8(3) . . ?
C31 C28 C29 115.7(3) . . ?
N20 C29 N19 112.5(3) . . ?
N20 C29 C32 112.1(3) . . ?
N19 C29 C32 111.6(3) . . ?
N20 C29 C28 102.7(3) . . ?
N19 C29 C28 102.2(3) . . ?
C32 C29 C28 115.1(3) . . ?
O7 C30 N20 125.5(4) . . ?
O7 C30 N18 125.9(4) . . ?
N20 C30 N18 108.7(4) . . ?
N21 C33 N19 114.7(3) . . ?
N22 C34 N20 114.8(3) . . ?
O6 C35 N23 125.7(4) . . ?
O6 C35 N21 125.4(4) . . ?
N23 C35 N21 108.9(4) . . ?
N21 C36 N22 114.6(3) . . ?
N21 C36 C38 104.8(3) . . ?
N22 C36 C38 102.7(3) . . ?
O12 C37 N24 126.6(4) . . ?
O12 C37 N22 125.5(4) . . ?
N24 C37 N22 108.0(4) . . ?
N24 C38 N23 115.8(3) . . ?
N24 C38 C36 103.9(3) . . ?
N23 C38 C36 102.1(3) . . ?
N1 C39 N23 114.7(3) . . ?
N2 C40 N24 114.0(3) . . ?
C42 C41 C46 119.0(5) . . ?
C42 C41 S2 121.5(4) . . ?
C46 C41 S2 119.5(4) . . ?
C41 C42 C43 121.2(5) . . ?
C42 C43 C44 120.6(5) . . ?
C45 C44 C43 117.7(5) . . ?
C45 C44 C47 120.7(4) . . ?
C43 C44 C47 121.6(5) . . ?
C46 C45 C44 121.8(5) . . ?
C45 C46 C41 119.7(5) . . ?
C48 C47 C52 117.6(5) . . ?
C48 C47 C44 121.8(5) . . ?
C52 C47 C44 120.5(4) . . ?
C47 C48 C49 122.0(5) . . ?
C48 C49 C50 118.9(5) . . ?
C51 C50 C49 119.7(5) . . ?
C51 C50 S1 119.8(4) . . ?
C49 C50 S1 120.4(4) . . ?
C52 C51 C50 120.4(5) . . ?
C51 C52 C47 121.4(4) . . ?
C58 C53 C54 118.9(5) . . ?
C58 C53 S4 121.7(5) . . ?
C54 C53 S4 119.1(5) . . ?
C55 C54 C53 120.1(6) . . ?
C54 C55 C56 121.9(5) . . ?
C55 C56 C57 117.4(5) . . ?
C55 C56 C59 121.1(4) . . ?
C57 C56 C59 121.5(5) . . ?
C56 C57 C58 121.5(5) . . ?
C53 C58 C57 120.0(5) . . ?
C64 C59 C60 117.3(5) . . ?
C64 C59 C56 121.5(4) . . ?
C60 C59 C56 121.1(5) . . ?
C61 C60 C59 122.0(5) . . ?
C60 C61 C62 119.6(5) . . ?
C63 C62 C61 118.9(5) . . ?
C63 C62 S3 119.3(4) . . ?
C61 C62 S3 121.4(4) . . ?
C62 C63 C64 120.7(5) . . ?
C63 C64 C59 121.3(5) . . ?
C1 N1 C39 122.0(4) . . ?
C1 N1 C2 112.2(4) . . ?
C39 N1 C2 124.2(4) . . ?
C3 N2 C2 112.6(4) . . ?
C3 N2 C40 123.7(4) . . ?
C2 N2 C40 123.6(4) . . ?
C1 N3 C5 123.3(3) . . ?
C1 N3 C4 112.9(3) . . ?
C5 N3 C4 123.8(3) . . ?
C3 N4 C4 112.5(4) . . ?
C3 N4 C6 121.9(4) . . ?
C4 N4 C6 123.6(4) . . ?
C7 N5 C5 121.2(4) . . ?
C7 N5 C8 113.3(3) . . ?
C5 N5 C8 125.5(3) . . ?
C10 N6 C6 122.4(4) . . ?
C10 N6 C8 111.8(3) . . ?
C6 N6 C8 124.5(4) . . ?
C7 N7 C13 121.0(3) . . ?
C7 N7 C9 112.6(3) . . ?
C13 N7 C9 124.4(3) . . ?
C10 N8 C14 123.6(3) . . ?
C10 N8 C9 112.2(3) . . ?
C14 N8 C9 124.1(3) . . ?
C15 N9 C13 122.1(3) . . ?
C15 N9 C16 112.0(3) . . ?
C13 N9 C16 123.5(3) . . ?
C18 N10 C16 112.2(3) . . ?
C18 N10 C14 123.8(3) . . ?
C16 N10 C14 122.6(3) . . ?
C15 N11 C19 123.2(4) . . ?
C15 N11 C17 111.9(3) . . ?
C19 N11 C17 124.2(3) . . ?
C18 N12 C20 123.5(3) . . ?
C18 N12 C17 111.8(3) . . ?
C20 N12 C17 123.9(3) . . ?
C21 N13 C22 113.0(3) . . ?
C21 N13 C19 122.9(3) . . ?
C22 N13 C19 124.0(3) . . ?
C24 N14 C20 122.2(3) . . ?
C24 N14 C22 112.4(3) . . ?
C20 N14 C22 123.5(3) . . ?
C21 N15 C23 112.8(3) . . ?
C21 N15 C25 122.8(4) . . ?
C23 N15 C25 122.5(3) . . ?
C24 N16 C26 124.8(3) . . ?
C24 N16 C23 112.6(3) . . ?
C26 N16 C23 122.3(3) . . ?
C27 N17 C28 113.6(3) . . ?
C27 N17 C25 120.7(3) . . ?
C28 N17 C25 124.4(3) . . ?
C30 N18 C26 120.6(3) . . ?
C30 N18 C28 113.1(3) . . ?
C26 N18 C28 126.1(3) . . ?
C27 N19 C33 121.2(3) . . ?
C27 N19 C29 113.0(3) . . ?
C33 N19 C29 125.8(3) . . ?
C30 N20 C34 118.4(3) . . ?
C30 N20 C29 112.7(3) . . ?
C34 N20 C29 125.5(3) . . ?
C35 N21 C36 111.2(3) . . ?
C35 N21 C33 122.9(3) . . ?
C36 N21 C33 124.3(3) . . ?
C37 N22 C34 122.1(4) . . ?
C37 N22 C36 112.1(4) . . ?
C34 N22 C36 123.2(4) . . ?
C35 N23 C39 123.3(4) . . ?
C35 N23 C38 112.6(3) . . ?
C39 N23 C38 122.6(3) . . ?
C37 N24 C38 112.8(3) . . ?
C37 N24 C40 123.1(4) . . ?
C38 N24 C40 123.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C1 N1 -174.1(4) . . . . ?
Ca1 O1 C1 N3 7.7(10) . . . . ?
N2 C2 C4 N4 7.1(4) . . . . ?
N1 C2 C4 N4 -113.2(3) . . . . ?
N2 C2 C4 N3 126.9(3) . . . . ?
N1 C2 C4 N3 6.6(4) . . . . ?
Ca1 O2 C7 N5 -16.2(10) . . . . ?
Ca1 O2 C7 N7 166.7(5) . . . . ?
N5 C8 C9 N7 -5.5(4) . . . . ?
N6 C8 C9 N7 111.4(3) . . . . ?
C11 C8 C9 N7 -127.6(4) . . . . ?
N5 C8 C9 N8 -122.8(3) . . . . ?
N6 C8 C9 N8 -5.9(4) . . . . ?
C11 C8 C9 N8 115.0(4) . . . . ?
N5 C8 C9 C12 115.2(4) . . . . ?
N6 C8 C9 C12 -127.9(4) . . . . ?
C11 C8 C9 C12 -6.9(5) . . . . ?
Ca1 O10 C10 N8 87.3(6) 1_455 . . . ?
Ca1 O10 C10 N6 -90.6(6) 1_455 . . . ?
N9 C16 C17 N11 2.6(4) . . . . ?
N10 C16 C17 N11 122.6(3) . . . . ?
N9 C16 C17 N12 -117.6(3) . . . . ?
N10 C16 C17 N12 2.4(4) . . . . ?
N13 C22 C23 N15 -5.0(4) . . . . ?
N14 C22 C23 N15 112.7(3) . . . . ?
N13 C22 C23 N16 -123.6(3) . . . . ?
N14 C22 C23 N16 -5.9(4) . . . . ?
Ca2 O8 C24 N16 -4.8(9) . . . . ?
Ca2 O8 C24 N14 174.8(4) . . . . ?
Ca2 O5 C27 N17 88.3(6) 1_655 . . . ?
Ca2 O5 C27 N19 -91.6(6) 1_655 . . . ?
N18 C28 C29 N20 9.8(4) . . . . ?
N17 C28 C29 N20 -107.5(3) . . . . ?
C31 C28 C29 N20 130.4(4) . . . . ?
N18 C28 C29 N19 126.6(3) . . . . ?
N17 C28 C29 N19 9.2(4) . . . . ?
C31 C28 C29 N19 -112.9(4) . . . . ?
N18 C28 C29 C32 -112.3(4) . . . . ?
N17 C28 C29 C32 130.4(4) . . . . ?
C31 C28 C29 C32 8.3(5) . . . . ?
Ca2 O7 C30 N20 -173.8(5) . . . . ?
Ca2 O7 C30 N18 7.1(10) . . . . ?
N21 C36 C38 N24 -126.2(3) . . . . ?
N22 C36 C38 N24 -6.2(4) . . . . ?
N21 C36 C38 N23 -5.4(4) . . . . ?
N22 C36 C38 N23 114.6(3) . . . . ?
O16 S2 C41 C42 106.3(5) . . . . ?
O18 S2 C41 C42 -13.8(5) . . . . ?
O17 S2 C41 C42 -132.9(4) . . . . ?
O16 S2 C41 C46 -75.0(5) . . . . ?
O18 S2 C41 C46 164.9(4) . . . . ?
O17 S2 C41 C46 45.8(5) . . . . ?
C46 C41 C42 C43 -2.5(8) . . . . ?
S2 C41 C42 C43 176.2(4) . . . . ?
C41 C42 C43 C44 0.3(8) . . . . ?
C42 C43 C44 C45 1.9(8) . . . . ?
C42 C43 C44 C47 -177.9(5) . . . . ?
C43 C44 C45 C46 -2.1(7) . . . . ?
C47 C44 C45 C46 177.7(4) . . . . ?
C44 C45 C46 C41 0.0(7) . . . . ?
C42 C41 C46 C45 2.3(7) . . . . ?
S2 C41 C46 C45 -176.4(4) . . . . ?
C45 C44 C47 C48 -137.9(5) . . . . ?
C43 C44 C47 C48 41.9(7) . . . . ?
C45 C44 C47 C52 40.6(7) . . . . ?
C43 C44 C47 C52 -139.6(5) . . . . ?
C52 C47 C48 C49 -1.7(8) . . . . ?
C44 C47 C48 C49 176.8(5) . . . . ?
C47 C48 C49 C50 2.1(8) . . . . ?
C48 C49 C50 C51 -0.6(8) . . . . ?
C48 C49 C50 S1 -177.3(4) . . . . ?
O14 S1 C50 C51 133.6(4) . . . . ?
O15 S1 C50 C51 -106.7(4) . . . . ?
O13 S1 C50 C51 12.7(5) . . . . ?
O14 S1 C50 C49 -49.7(5) . . . . ?
O15 S1 C50 C49 70.0(5) . . . . ?
O13 S1 C50 C49 -170.6(5) . . . . ?
C49 C50 C51 C52 -1.3(7) . . . . ?
S1 C50 C51 C52 175.5(4) . . . . ?
C50 C51 C52 C47 1.7(7) . . . . ?
C48 C47 C52 C51 -0.2(7) . . . . ?
C44 C47 C52 C51 -178.7(4) . . . . ?
O23 S4 C53 C58 25.7(6) . . . . ?
O24 S4 C53 C58 146.8(5) . . . . ?
O22 S4 C53 C58 -95.3(6) . . . . ?
O23 S4 C53 C54 -160.4(5) . . . . ?
O24 S4 C53 C54 -39.3(5) . . . . ?
O22 S4 C53 C54 78.6(5) . . . . ?
C58 C53 C54 C55 2.2(8) . . . . ?
S4 C53 C54 C55 -171.9(4) . . . . ?
C53 C54 C55 C56 0.9(8) . . . . ?
C54 C55 C56 C57 -4.1(8) . . . . ?
C54 C55 C56 C59 175.3(5) . . . . ?
C55 C56 C57 C58 4.4(7) . . . . ?
C59 C56 C57 C58 -175.1(4) . . . . ?
C54 C53 C58 C57 -1.9(8) . . . . ?
S4 C53 C58 C57 172.0(4) . . . . ?
C56 C57 C58 C53 -1.5(8) . . . . ?
C55 C56 C59 C64 162.4(5) . . . . ?
C57 C56 C59 C64 -18.2(7) . . . . ?
C55 C56 C59 C60 -16.4(7) . . . . ?
C57 C56 C59 C60 163.0(4) . . . . ?
C64 C59 C60 C61 -4.4(7) . . . . ?
C56 C59 C60 C61 174.5(4) . . . . ?
C59 C60 C61 C62 1.6(7) . . . . ?
C60 C61 C62 C63 1.9(7) . . . . ?
C60 C61 C62 S3 -171.6(4) . . . . ?
O21 S3 C62 C63 49.2(5) . . . . ?
O20 S3 C62 C63 -69.9(4) . . . . ?
O19 S3 C62 C63 170.2(4) . . . . ?
O21 S3 C62 C61 -137.3(4) . . . . ?
O20 S3 C62 C61 103.7(4) . . . . ?
O19 S3 C62 C61 -16.2(5) . . . . ?
C61 C62 C63 C64 -2.6(7) . . . . ?
S3 C62 C63 C64 171.2(4) . . . . ?
C62 C63 C64 C59 -0.3(7) . . . . ?
C60 C59 C64 C63 3.7(7) . . . . ?
C56 C59 C64 C63 -175.2(4) . . . . ?
O1 C1 N1 C39 -10.8(6) . . . . ?
N3 C1 N1 C39 167.6(3) . . . . ?
O1 C1 N1 C2 -177.3(4) . . . . ?
N3 C1 N1 C2 1.1(5) . . . . ?
N23 C39 N1 C1 106.8(4) . . . . ?
N23 C39 N1 C2 -88.4(5) . . . . ?
N2 C2 N1 C1 -116.6(4) . . . . ?
C4 C2 N1 C1 -5.0(4) . . . . ?
N2 C2 N1 C39 77.2(5) . . . . ?
C4 C2 N1 C39 -171.1(4) . . . . ?
O11 C3 N2 C2 176.5(4) . . . . ?
N4 C3 N2 C2 -0.7(5) . . . . ?
O11 C3 N2 C40 -0.9(7) . . . . ?
N4 C3 N2 C40 -178.1(4) . . . . ?
N1 C2 N2 C3 107.6(4) . . . . ?
C4 C2 N2 C3 -4.3(4) . . . . ?
N1 C2 N2 C40 -75.0(5) . . . . ?
C4 C2 N2 C40 173.2(4) . . . . ?
N24 C40 N2 C3 -97.1(5) . . . . ?
N24 C40 N2 C2 85.7(5) . . . . ?
O1 C1 N3 C5 3.5(7) . . . . ?
N1 C1 N3 C5 -174.9(4) . . . . ?
O1 C1 N3 C4 -177.8(4) . . . . ?
N1 C1 N3 C4 3.7(5) . . . . ?
N5 C5 N3 C1 -95.4(5) . . . . ?
N5 C5 N3 C4 86.1(5) . . . . ?
N4 C4 N3 C1 104.4(4) . . . . ?
C2 C4 N3 C1 -6.5(4) . . . . ?
N4 C4 N3 C5 -76.9(5) . . . . ?
C2 C4 N3 C5 172.1(4) . . . . ?
O11 C3 N4 C4 -171.2(4) . . . . ?
N2 C3 N4 C4 5.9(5) . . . . ?
O11 C3 N4 C6 -7.0(7) . . . . ?
N2 C3 N4 C6 170.2(3) . . . . ?
N3 C4 N4 C3 -118.9(4) . . . . ?
C2 C4 N4 C3 -8.2(4) . . . . ?
N3 C4 N4 C6 77.2(5) . . . . ?
C2 C4 N4 C6 -172.2(3) . . . . ?
N6 C6 N4 C3 110.1(5) . . . . ?
N6 C6 N4 C4 -87.5(5) . . . . ?
O2 C7 N5 C5 1.2(6) . . . . ?
N7 C7 N5 C5 178.7(3) . . . . ?
O2 C7 N5 C8 -178.8(4) . . . . ?
N7 C7 N5 C8 -1.2(5) . . . . ?
N3 C5 N5 C7 92.7(5) . . . . ?
N3 C5 N5 C8 -87.4(5) . . . . ?
N6 C8 N5 C7 -104.7(4) . . . . ?
C11 C8 N5 C7 128.7(4) . . . . ?
C9 C8 N5 C7 4.4(4) . . . . ?
N6 C8 N5 C5 75.3(5) . . . . ?
C11 C8 N5 C5 -51.2(5) . . . . ?
C9 C8 N5 C5 -175.6(3) . . . . ?
O10 C10 N6 C6 3.1(6) . . . . ?
N8 C10 N6 C6 -175.0(3) . . . . ?
O10 C10 N6 C8 170.9(4) . . . . ?
N8 C10 N6 C8 -7.3(5) . . . . ?
N4 C6 N6 C10 -106.2(5) . . . . ?
N4 C6 N6 C8 87.6(5) . . . . ?
N5 C8 N6 C10 117.3(4) . . . . ?
C11 C8 N6 C10 -115.6(4) . . . . ?
C9 C8 N6 C10 8.2(4) . . . . ?
N5 C8 N6 C6 -75.2(5) . . . . ?
C11 C8 N6 C6 51.8(5) . . . . ?
C9 C8 N6 C6 175.6(4) . . . . ?
O2 C7 N7 C13 10.2(6) . . . . ?
N5 C7 N7 C13 -167.3(3) . . . . ?
O2 C7 N7 C9 174.7(4) . . . . ?
N5 C7 N7 C9 -2.9(4) . . . . ?
N9 C13 N7 C7 -109.9(4) . . . . ?
N9 C13 N7 C9 87.6(4) . . . . ?
N8 C9 N7 C7 115.5(4) . . . . ?
C12 C9 N7 C7 -118.3(4) . . . . ?
C8 C9 N7 C7 5.3(4) . . . . ?
N8 C9 N7 C13 -80.7(4) . . . . ?
C12 C9 N7 C13 45.5(5) . . . . ?
C8 C9 N7 C13 169.2(3) . . . . ?
O10 C10 N8 C14 0.7(6) . . . . ?
N6 C10 N8 C14 178.9(3) . . . . ?
O10 C10 N8 C9 -175.3(4) . . . . ?
N6 C10 N8 C9 2.8(5) . . . . ?
N10 C14 N8 C10 100.6(4) . . . . ?
N10 C14 N8 C9 -83.8(5) . . . . ?
N7 C9 N8 C10 -107.6(4) . . . . ?
C12 C9 N8 C10 126.7(4) . . . . ?
C8 C9 N8 C10 2.3(4) . . . . ?
N7 C9 N8 C14 76.4(5) . . . . ?
C12 C9 N8 C14 -49.3(5) . . . . ?
C8 C9 N8 C14 -173.7(3) . . . . ?
O3 C15 N9 C13 -7.9(6) . . . . ?
N11 C15 N9 C13 169.9(3) . . . . ?
O3 C15 N9 C16 -171.1(4) . . . . ?
N11 C15 N9 C16 6.7(5) . . . . ?
N7 C13 N9 C15 115.3(4) . . . . ?
N7 C13 N9 C16 -83.4(5) . . . . ?
N10 C16 N9 C15 -118.1(4) . . . . ?
C17 C16 N9 C15 -5.6(4) . . . . ?
N10 C16 N9 C13 79.0(5) . . . . ?
C17 C16 N9 C13 -168.5(3) . . . . ?
O9 C18 N10 C16 175.6(4) . . . . ?
N12 C18 N10 C16 -2.3(5) . . . . ?
O9 C18 N10 C14 9.0(6) . . . . ?
N12 C18 N10 C14 -168.9(4) . . . . ?
N9 C16 N10 C18 111.7(4) . . . . ?
C17 C16 N10 C18 -0.2(4) . . . . ?
N9 C16 N10 C14 -81.5(5) . . . . ?
C17 C16 N10 C14 166.6(4) . . . . ?
N8 C14 N10 C18 -107.9(4) . . . . ?
N8 C14 N10 C16 86.8(5) . . . . ?
O3 C15 N11 C19 2.7(6) . . . . ?
N9 C15 N11 C19 -175.2(3) . . . . ?
O3 C15 N11 C17 173.1(4) . . . . ?
N9 C15 N11 C17 -4.8(5) . . . . ?
N13 C19 N11 C15 -104.0(4) . . . . ?
N13 C19 N11 C17 86.8(5) . . . . ?
N12 C17 N11 C15 112.7(4) . . . . ?
C16 C17 N11 C15 1.2(4) . . . . ?
N12 C17 N11 C19 -77.0(5) . . . . ?
C16 C17 N11 C19 171.5(3) . . . . ?
O9 C18 N12 C20 -3.5(6) . . . . ?
N10 C18 N12 C20 174.3(3) . . . . ?
O9 C18 N12 C17 -173.9(4) . . . . ?
N10 C18 N12 C17 4.0(5) . . . . ?
N14 C20 N12 C18 106.6(4) . . . . ?
N14 C20 N12 C17 -84.3(5) . . . . ?
N11 C17 N12 C18 -115.6(4) . . . . ?
C16 C17 N12 C18 -3.9(4) . . . . ?
N11 C17 N12 C20 74.1(5) . . . . ?
C16 C17 N12 C20 -174.2(3) . . . . ?
O4 C21 N13 C22 176.4(4) . . . . ?
N15 C21 N13 C22 -3.3(5) . . . . ?
O4 C21 N13 C19 -4.7(7) . . . . ?
N15 C21 N13 C19 175.5(3) . . . . ?
N14 C22 N13 C21 -104.5(4) . . . . ?
C23 C22 N13 C21 5.3(4) . . . . ?
N14 C22 N13 C19 76.6(5) . . . . ?
C23 C22 N13 C19 -173.6(3) . . . . ?
N11 C19 N13 C21 95.9(5) . . . . ?
N11 C19 N13 C22 -85.3(5) . . . . ?
O8 C24 N14 C20 13.5(6) . . . . ?
N16 C24 N14 C20 -166.9(3) . . . . ?
O8 C24 N14 C22 178.1(4) . . . . ?
N16 C24 N14 C22 -2.3(5) . . . . ?
N12 C20 N14 C24 -107.3(4) . . . . ?
N12 C20 N14 C22 89.8(4) . . . . ?
N13 C22 N14 C24 115.0(4) . . . . ?
C23 C22 N14 C24 5.2(4) . . . . ?
N13 C22 N14 C20 -80.6(5) . . . . ?
C23 C22 N14 C20 169.6(3) . . . . ?
O4 C21 N15 C23 179.9(4) . . . . ?
N13 C21 N15 C23 -0.4(5) . . . . ?
O4 C21 N15 C25 15.1(6) . . . . ?
N13 C21 N15 C25 -165.2(3) . . . . ?
N16 C23 N15 C21 114.4(4) . . . . ?
C22 C23 N15 C21 3.5(4) . . . . ?
N16 C23 N15 C25 -80.7(5) . . . . ?
C22 C23 N15 C25 168.3(3) . . . . ?
N17 C25 N15 C21 -106.5(4) . . . . ?
N17 C25 N15 C23 90.2(5) . . . . ?
O8 C24 N16 C26 -7.7(6) . . . . ?
N14 C24 N16 C26 172.6(3) . . . . ?
O8 C24 N16 C23 177.6(4) . . . . ?
N14 C24 N16 C23 -2.1(5) . . . . ?
N18 C26 N16 C24 98.0(5) . . . . ?
N18 C26 N16 C23 -87.7(4) . . . . ?
N15 C23 N16 C24 -105.9(4) . . . . ?
C22 C23 N16 C24 5.1(4) . . . . ?
N15 C23 N16 C26 79.2(5) . . . . ?
C22 C23 N16 C26 -169.7(3) . . . . ?
O5 C27 N17 C28 -173.1(4) . . . . ?
N19 C27 N17 C28 6.8(5) . . . . ?
O5 C27 N17 C25 -5.3(6) . . . . ?
N19 C27 N17 C25 174.6(3) . . . . ?
N18 C28 N17 C27 -118.9(4) . . . . ?
C31 C28 N17 C27 114.2(4) . . . . ?
C29 C28 N17 C27 -10.2(4) . . . . ?
N18 C28 N17 C25 73.9(5) . . . . ?
C31 C28 N17 C25 -53.1(5) . . . . ?
C29 C28 N17 C25 -177.5(3) . . . . ?
N15 C25 N17 C27 105.5(4) . . . . ?
N15 C25 N17 C28 -88.1(5) . . . . ?
O7 C30 N18 C26 -4.3(6) . . . . ?
N20 C30 N18 C26 176.4(3) . . . . ?
O7 C30 N18 C28 -178.6(4) . . . . ?
N20 C30 N18 C28 2.2(4) . . . . ?
N16 C26 N18 C30 -86.9(4) . . . . ?
N16 C26 N18 C28 86.5(5) . . . . ?
N17 C28 N18 C30 100.9(4) . . . . ?
C31 C28 N18 C30 -131.5(4) . . . . ?
C29 C28 N18 C30 -7.7(4) . . . . ?
N17 C28 N18 C26 -73.0(5) . . . . ?
C31 C28 N18 C26 54.6(5) . . . . ?
C29 C28 N18 C26 178.4(3) . . . . ?
O5 C27 N19 C33 -1.5(6) . . . . ?
N17 C27 N19 C33 178.5(3) . . . . ?
O5 C27 N19 C29 -179.8(4) . . . . ?
N17 C27 N19 C29 0.2(4) . . . . ?
N21 C33 N19 C27 -98.9(4) . . . . ?
N21 C33 N19 C29 79.1(5) . . . . ?
N20 C29 N19 C27 103.2(4) . . . . ?
C32 C29 N19 C27 -129.8(4) . . . . ?
C28 C29 N19 C27 -6.3(4) . . . . ?
N20 C29 N19 C33 -75.0(5) . . . . ?
C32 C29 N19 C33 52.0(5) . . . . ?
C28 C29 N19 C33 175.5(3) . . . . ?
O7 C30 N20 C34 -13.7(6) . . . . ?
N18 C30 N20 C34 165.5(3) . . . . ?
O7 C30 N20 C29 -174.0(4) . . . . ?
N18 C30 N20 C29 5.3(4) . . . . ?
N22 C34 N20 C30 114.5(4) . . . . ?
N22 C34 N20 C29 -88.0(5) . . . . ?
N19 C29 N20 C30 -118.8(4) . . . . ?
C32 C29 N20 C30 114.4(4) . . . . ?
C28 C29 N20 C30 -9.7(4) . . . . ?
N19 C29 N20 C34 82.6(5) . . . . ?
C32 C29 N20 C34 -44.2(5) . . . . ?
C28 C29 N20 C34 -168.3(4) . . . . ?
O6 C35 N21 C36 -176.7(4) . . . . ?
N23 C35 N21 C36 1.5(5) . . . . ?
O6 C35 N21 C33 -10.4(7) . . . . ?
N23 C35 N21 C33 167.8(4) . . . . ?
N22 C36 N21 C35 -109.1(4) . . . . ?
C38 C36 N21 C35 2.7(4) . . . . ?
N22 C36 N21 C33 84.9(5) . . . . ?
C38 C36 N21 C33 -163.4(4) . . . . ?
N19 C33 N21 C35 109.4(4) . . . . ?
N19 C33 N21 C36 -86.1(5) . . . . ?
O12 C37 N22 C34 11.7(7) . . . . ?
N24 C37 N22 C34 -167.8(3) . . . . ?
O12 C37 N22 C36 174.2(4) . . . . ?
N24 C37 N22 C36 -5.3(5) . . . . ?
N20 C34 N22 C37 -120.0(4) . . . . ?
N20 C34 N22 C36 79.5(5) . . . . ?
N21 C36 N22 C37 120.2(4) . . . . ?
C38 C36 N22 C37 7.2(4) . . . . ?
N21 C36 N22 C34 -77.5(5) . . . . ?
C38 C36 N22 C34 169.5(3) . . . . ?
O6 C35 N23 C39 6.2(7) . . . . ?
N21 C35 N23 C39 -172.0(4) . . . . ?
O6 C35 N23 C38 172.7(4) . . . . ?
N21 C35 N23 C38 -5.5(5) . . . . ?
N1 C39 N23 C35 -110.1(4) . . . . ?
N1 C39 N23 C38 84.7(5) . . . . ?
N24 C38 N23 C35 118.9(4) . . . . ?
C36 C38 N23 C35 6.8(4) . . . . ?
N24 C38 N23 C39 -74.4(5) . . . . ?
C36 C38 N23 C39 173.4(4) . . . . ?
O12 C37 N24 C38 -178.7(4) . . . . ?
N22 C37 N24 C38 0.8(5) . . . . ?
O12 C37 N24 C40 -4.1(7) . . . . ?
N22 C37 N24 C40 175.4(4) . . . . ?
N23 C38 N24 C37 -107.5(4) . . . . ?
C36 C38 N24 C37 3.6(4) . . . . ?
N23 C38 N24 C40 78.0(5) . . . . ?
C36 C38 N24 C40 -170.9(3) . . . . ?
N2 C40 N24 C37 97.8(5) . . . . ?
N2 C40 N24 C38 -88.2(5) . . . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.073



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 0.000 0.000 410 126 ' '
2 0.142 0.744 0.760 85 18 ' '
3 0.504 1.000 0.500 263 88 ' '
4 0.317 0.537 0.028 8 7 ' '
5 0.683 0.463 0.972 7 6 ' '
6 0.858 0.256 0.240 84 18 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2036198'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H60 Ba2 N24 O31 S4'
_chemical_formula_weight         2064.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.569(5)
_cell_length_b                   17.153(5)
_cell_length_c                   19.580(5)
_cell_angle_alpha                106.089(5)
_cell_angle_beta                 104.520(5)
_cell_angle_gamma                103.928(5)
_cell_volume                     4585(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7354
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.18

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.033
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25967
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.310
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16088
_reflns_number_gt                12276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16088
_refine_ls_number_parameters     1130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.84221(2) 0.66766(2) 0.25277(2) 0.02845(7) Uani 1 1 d . . . . .
Ba2 Ba 0.75625(2) 0.87821(2) 0.18217(2) 0.03579(8) Uani 1 1 d . . . . .
O1 O 0.95858(18) 0.96568(17) 0.25840(16) 0.0384(7) Uani 1 1 d . . . . .
O2 O 0.79443(19) 1.02979(17) 0.29687(16) 0.0429(7) Uani 1 1 d . . . . .
O3 O 0.6876(3) 0.93301(19) 0.40375(17) 0.0621(10) Uani 1 1 d . . . . .
O4 O 1.2465(2) 1.21631(19) 0.53968(16) 0.0525(8) Uani 1 1 d . . . . .
O5 O 1.08273(18) 1.29880(17) 0.59255(14) 0.0385(7) Uani 1 1 d . . . . .
O6 O 0.98051(18) 1.20585(17) 0.68792(15) 0.0388(7) Uani 1 1 d . . . . .
O7 O 0.74719(19) 0.72630(17) 0.02943(15) 0.0406(7) Uani 1 1 d . . . . .
O8 O 0.58353(18) 0.78333(17) 0.07178(14) 0.0378(7) Uani 1 1 d . . . . .
O9 O 0.45994(19) 0.70340(17) 0.19060(16) 0.0440(7) Uani 1 1 d . . . . .
O10 O 0.18569(19) 0.41834(16) -0.09949(14) 0.0377(7) Uani 1 1 d . . . . .
O11 O 0.29441(18) 0.49567(16) -0.20423(15) 0.0348(6) Uani 1 1 d . . . . .
O12 O 0.48492(19) 0.43954(18) -0.24539(17) 0.0469(8) Uani 1 1 d . . . . .
O13 O 0.96205(18) 0.57330(16) 0.24876(16) 0.0379(7) Uani 1 1 d . . . . .
O14 O 1.0984(2) 0.5358(2) 0.2938(2) 0.0675(11) Uani 1 1 d . . . . .
O15 O 1.0118(3) 0.48542(19) 0.1598(2) 0.0745(12) Uani 1 1 d . . . . .
O16 O 1.4765(2) 1.16098(18) 0.2228(2) 0.0580(9) Uani 1 1 d . . . . .
O17 O 1.5894(2) 1.08816(19) 0.2146(2) 0.0624(10) Uani 1 1 d . . . . .
O18 O 1.4689(3) 1.0752(2) 0.1008(2) 0.0646(10) Uani 1 1 d . . . . .
O19 O 0.3086(4) 0.5255(4) 0.4825(2) 0.1164(18) Uani 1 1 d . . . . .
O20 O 0.4435(2) 0.5664(2) 0.5914(2) 0.0757(11) Uani 1 1 d . . . . .
O21 O 0.3206(3) 0.4325(2) 0.5522(3) 0.0945(15) Uani 1 1 d . . . . .
O22 O 0.1185(3) 0.9278(2) 0.9741(2) 0.0723(11) Uani 1 1 d . . . . .
O23 O -0.0379(3) 0.8402(3) 0.8864(3) 0.1038(16) Uani 1 1 d . . . . .
O24 O 0.0396(4) 0.7924(2) 0.9799(3) 0.0971(15) Uani 1 1 d . . . . .
O1W O 0.6800(3) 0.6911(2) 0.1634(2) 0.0722(11) Uani 1 1 d . . . . .
O2W O 0.8770(2) 0.77500(17) 0.16842(16) 0.0438(7) Uani 1 1 d . . . . .
O3W O 0.8306(2) 0.8407(2) 0.31957(19) 0.0637(10) Uani 1 1 d . . . . .
O4W O 0.8344(3) 0.9336(2) 0.0834(2) 0.0681(10) Uani 1 1 d . . . . .
O5W O 0.6597(3) 0.9773(2) 0.1268(2) 0.0664(10) Uani 1 1 d . . . . .
O6W O 0.6223(2) 0.8522(2) 0.24928(17) 0.0561(9) Uani 1 1 d . . . . .
O7W O 0.7036(2) 0.6670(2) 0.31583(16) 0.0546(9) Uani 1 1 d . . . . .
S1 S 1.04078(7) 0.55197(6) 0.23207(6) 0.0326(2) Uani 1 1 d . . . . .
S2 S 1.49494(8) 1.08749(7) 0.18103(7) 0.0444(3) Uani 1 1 d . . . . .
S3 S 0.34408(8) 0.51928(8) 0.55492(7) 0.0530(3) Uani 1 1 d . . . . .
S4 S 0.05067(10) 0.84175(8) 0.93205(7) 0.0541(3) Uani 1 1 d . . . . .
C1 C 1.0321(3) 1.0263(2) 0.2900(2) 0.0292(9) Uani 1 1 d . . . . .
C2 C 1.1948(3) 1.1048(2) 0.3464(2) 0.0309(9) Uani 1 1 d . . . . .
C3 C 1.2617(3) 1.1091(3) 0.3014(3) 0.0486(12) Uani 1 1 d . . . . .
H3A H 1.293365 1.067936 0.304836 0.073 Uiso 1 1 calc R U . . .
H3B H 1.307351 1.165845 0.321686 0.073 Uiso 1 1 calc R U . . .
H3C H 1.226675 1.096143 0.249415 0.073 Uiso 1 1 calc R U . . .
C4 C 1.1371(3) 1.1693(2) 0.3452(2) 0.0301(9) Uani 1 1 d . . . . .
C5 C 1.1653(3) 1.2331(3) 0.3078(3) 0.0484(12) Uani 1 1 d . . . . .
H5A H 1.152231 1.202724 0.255143 0.073 Uiso 1 1 calc R U . . .
H5B H 1.231387 1.265013 0.331649 0.073 Uiso 1 1 calc R U . . .
H5C H 1.130216 1.272104 0.312905 0.073 Uiso 1 1 calc R U . . .
C6 C 1.2176(3) 1.1886(2) 0.4711(2) 0.0340(9) Uani 1 1 d . . . . .
C7 C 0.9595(3) 1.1377(2) 0.2851(2) 0.0320(9) Uani 1 1 d . . . . .
H7A H 0.911837 1.092293 0.240446 0.038 Uiso 1 1 calc R U . . .
H7B H 0.977882 1.188206 0.271906 0.038 Uiso 1 1 calc R U . . .
C8 C 1.1274(3) 1.2847(2) 0.4577(2) 0.0327(9) Uani 1 1 d . . . . .
H8A H 1.172850 1.319040 0.507860 0.039 Uiso 1 1 calc R U . . .
H8B H 1.129345 1.320360 0.427031 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8381(3) 1.1033(3) 0.3422(2) 0.0321(9) Uani 1 1 d . . . . .
C10 C 0.9484(3) 1.2406(2) 0.4020(2) 0.0299(9) Uani 1 1 d . . . . .
H10 H 0.951880 1.286213 0.380750 0.036 Uiso 1 1 calc R U . . .
C11 C 1.0203(3) 1.2726(2) 0.5306(2) 0.0278(8) Uani 1 1 d . . . . .
C12 C 0.8728(3) 1.2336(2) 0.4393(2) 0.0315(9) Uani 1 1 d . . . . .
H12 H 0.839204 1.274263 0.433876 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7261(3) 1.1078(3) 0.4116(2) 0.0356(10) Uani 1 1 d . . . . .
H13A H 0.684378 1.059623 0.366179 0.043 Uiso 1 1 calc R U . . .
H13B H 0.694791 1.150246 0.420709 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8885(3) 1.2675(2) 0.5780(2) 0.0311(9) Uani 1 1 d . . . . .
H14A H 0.839509 1.292216 0.565709 0.037 Uiso 1 1 calc R U . . .
H14B H 0.937755 1.309114 0.623972 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7133(3) 0.9923(3) 0.4643(2) 0.0402(10) Uani 1 1 d . . . . .
C16 C 0.7557(3) 1.1309(2) 0.5513(2) 0.0305(9) Uani 1 1 d . . . . .
H16 H 0.708366 1.159524 0.552997 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8995(3) 1.1667(2) 0.6454(2) 0.0296(9) Uani 1 1 d . . . . .
C18 C 0.7475(3) 1.0658(2) 0.5917(2) 0.0310(9) Uani 1 1 d . . . . .
H18 H 0.701774 1.069062 0.617949 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6837(3) 0.9028(2) 0.5404(2) 0.0379(10) Uani 1 1 d . . . . .
H19A H 0.644656 0.860070 0.490926 0.046 Uiso 1 1 calc R U . . .
H19B H 0.644108 0.908002 0.571349 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8650(3) 1.0614(2) 0.7066(2) 0.0343(9) Uani 1 1 d . . . . .
H20A H 0.814046 1.056146 0.726921 0.041 Uiso 1 1 calc R U . . .
H20B H 0.921213 1.104024 0.746317 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7217(2) 0.6910(2) -0.0396(2) 0.0288(8) Uani 1 1 d . . . . .
C22 C 0.7081(2) 0.6012(2) -0.1598(2) 0.0265(8) Uani 1 1 d . . . . .
C23 C 0.7830(3) 0.6169(3) -0.1963(3) 0.0415(10) Uani 1 1 d . . . . .
H23A H 0.823605 0.584275 -0.186077 0.062 Uiso 1 1 calc R U . . .
H23B H 0.819452 0.677070 -0.175894 0.062 Uiso 1 1 calc R U . . .
H23C H 0.753322 0.599381 -0.249929 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6385(2) 0.6552(2) -0.1685(2) 0.0249(8) Uani 1 1 d . . . . .
C25 C 0.6519(3) 0.7076(3) -0.2179(2) 0.0367(10) Uani 1 1 d . . . . .
H25A H 0.641734 0.670057 -0.267817 0.055 Uiso 1 1 calc R U . . .
H25B H 0.714765 0.748062 -0.196891 0.055 Uiso 1 1 calc R U . . .
H25C H 0.607645 0.738164 -0.220235 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5516(3) 0.5068(2) -0.2163(2) 0.0296(9) Uani 1 1 d . . . . .
C27 C 0.6199(2) 0.7759(2) -0.0667(2) 0.0270(8) Uani 1 1 d . . . . .
H27A H 0.664171 0.819119 -0.019085 0.032 Uiso 1 1 calc R U . . .
H27B H 0.612560 0.803558 -0.103783 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4567(2) 0.6004(2) -0.2250(2) 0.0285(8) Uani 1 1 d . . . . .
H28A H 0.412168 0.548056 -0.265207 0.034 Uiso 1 1 calc R U . . .
H28B H 0.464696 0.645766 -0.245731 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5203(2) 0.7538(2) 0.0115(2) 0.0254(8) Uani 1 1 d . . . . .
C30 C 0.4413(2) 0.7120(2) -0.11791(19) 0.0235(8) Uani 1 1 d . . . . .
H30 H 0.436138 0.749179 -0.147722 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3349(2) 0.5717(2) -0.16564(19) 0.0228(8) Uani 1 1 d . . . . .
C32 C 0.3688(2) 0.7079(2) -0.07648(19) 0.0221(8) Uani 1 1 d . . . . .
H32 H 0.337789 0.750936 -0.078918 0.027 Uiso 1 1 calc R U . . .
C33 C 0.3912(3) 0.7497(2) 0.0623(2) 0.0284(8) Uani 1 1 d . . . . .
H33A H 0.348020 0.780044 0.049742 0.034 Uiso 1 1 calc R U . . .
H33B H 0.443751 0.789293 0.107028 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2175(2) 0.5887(2) -0.1027(2) 0.0257(8) Uani 1 1 d . . . . .
H34A H 0.175256 0.538659 -0.146436 0.031 Uiso 1 1 calc R U . . .
H34B H 0.187359 0.632274 -0.097014 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3822(3) 0.6623(2) 0.1430(2) 0.0306(9) Uani 1 1 d . . . . .
C36 C 0.2475(2) 0.6234(2) 0.0382(2) 0.0252(8) Uani 1 1 d . . . . .
H36 H 0.204424 0.656732 0.037440 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2081(2) 0.4811(2) -0.0421(2) 0.0274(8) Uani 1 1 d . . . . .
C38 C 0.2297(2) 0.5618(2) 0.08161(19) 0.0247(8) Uani 1 1 d . . . . .
H38 H 0.175536 0.563476 0.098205 0.030 Uiso 1 1 calc R U . . .
C39 C 0.3295(3) 0.5640(2) 0.2079(2) 0.0311(9) Uani 1 1 d . . . . .
H39A H 0.271266 0.552140 0.218808 0.037 Uiso 1 1 calc R U . . .
H39B H 0.377706 0.609223 0.252344 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1778(2) 0.3994(2) 0.0392(2) 0.0309(9) Uani 1 1 d . . . . .
H40A H 0.140623 0.354483 -0.009581 0.037 Uiso 1 1 calc R U . . .
H40B H 0.136213 0.406462 0.068224 0.037 Uiso 1 1 calc R U . . .
C41 C 1.1136(3) 0.6445(2) 0.2254(2) 0.0281(8) Uani 1 1 d . . . . .
C42 C 1.0804(3) 0.6725(2) 0.1684(2) 0.0393(10) Uani 1 1 d . . . . .
H42 H 1.018437 0.645515 0.135741 0.047 Uiso 1 1 calc R U . . .
C43 C 1.1382(3) 0.7405(2) 0.1591(2) 0.0367(10) Uani 1 1 d . . . . .
H43 H 1.114827 0.758229 0.119599 0.044 Uiso 1 1 calc R U . . .
C44 C 1.2315(3) 0.7835(2) 0.2077(2) 0.0273(8) Uani 1 1 d . . . . .
C45 C 1.2615(3) 0.7545(2) 0.2661(2) 0.0318(9) Uani 1 1 d . . . . .
H45 H 1.322490 0.782300 0.300429 0.038 Uiso 1 1 calc R U . . .
C46 C 1.2042(3) 0.6861(2) 0.2746(2) 0.0310(9) Uani 1 1 d . . . . .
H46 H 1.226791 0.667883 0.313980 0.037 Uiso 1 1 calc R U . . .
C47 C 1.2960(3) 0.8562(2) 0.1987(2) 0.0289(8) Uani 1 1 d . . . . .
C48 C 1.2626(3) 0.8979(3) 0.1522(3) 0.0466(11) Uani 1 1 d . . . . .
H48 H 1.198561 0.879276 0.125108 0.056 Uiso 1 1 calc R U . . .
C49 C 1.3236(3) 0.9679(3) 0.1453(3) 0.0506(12) Uani 1 1 d . . . . .
H49 H 1.300223 0.994982 0.113529 0.061 Uiso 1 1 calc R U . . .
C50 C 1.4176(3) 0.9961(2) 0.1855(2) 0.0347(9) Uani 1 1 d . . . . .
C51 C 1.4522(3) 0.9547(3) 0.2305(3) 0.0450(11) Uani 1 1 d . . . . .
H51 H 1.516332 0.973106 0.257066 0.054 Uiso 1 1 calc R U . . .
C52 C 1.3911(3) 0.8851(3) 0.2367(3) 0.0426(11) Uani 1 1 d . . . . .
H52 H 1.415477 0.857273 0.267433 0.051 Uiso 1 1 calc R U . . .
C53 C 0.2874(3) 0.5718(3) 0.6115(2) 0.0384(10) Uani 1 1 d . . . . .
C54 C 0.3165(3) 0.6601(3) 0.6400(2) 0.0434(11) Uani 1 1 d . . . . .
H54 H 0.363558 0.691305 0.627104 0.052 Uiso 1 1 calc R U . . .
C55 C 0.2778(3) 0.7029(3) 0.6868(2) 0.0401(10) Uani 1 1 d . . . . .
H55 H 0.298620 0.762739 0.705258 0.048 Uiso 1 1 calc R U . . .
C56 C 0.2071(3) 0.6578(3) 0.7072(2) 0.0346(9) Uani 1 1 d . . . . .
C57 C 0.1777(3) 0.5684(3) 0.6775(2) 0.0410(10) Uani 1 1 d . . . . .
H57 H 0.130313 0.536795 0.689830 0.049 Uiso 1 1 calc R U . . .
C58 C 0.2170(3) 0.5259(3) 0.6306(3) 0.0468(11) Uani 1 1 d . . . . .
H58 H 0.196339 0.466080 0.611573 0.056 Uiso 1 1 calc R U . . .
C59 C 0.1687(3) 0.7036(2) 0.7625(2) 0.0320(9) Uani 1 1 d . . . . .
C60 C 0.2205(3) 0.7862(3) 0.8146(2) 0.0414(10) Uani 1 1 d . . . . .
H60 H 0.279809 0.813560 0.814547 0.050 Uiso 1 1 calc R U . . .
C61 C 0.1856(3) 0.8283(3) 0.8662(2) 0.0417(10) Uani 1 1 d . . . . .
H61 H 0.220936 0.883836 0.899998 0.050 Uiso 1 1 calc R U . . .
C62 C 0.0988(3) 0.7885(3) 0.8679(2) 0.0404(10) Uani 1 1 d . . . . .
C63 C 0.0463(3) 0.7065(3) 0.8170(2) 0.0424(11) Uani 1 1 d . . . . .
H63 H -0.012641 0.679403 0.817794 0.051 Uiso 1 1 calc R U . . .
C64 C 0.0808(3) 0.6646(3) 0.7649(2) 0.0388(10) Uani 1 1 d . . . . .
H64 H 0.044760 0.609291 0.730848 0.047 Uiso 1 1 calc R U . . .
N1 N 1.1193(2) 1.02119(18) 0.31442(17) 0.0291(7) Uani 1 1 d . . . . .
N2 N 1.2431(2) 1.12844(19) 0.42584(17) 0.0331(8) Uani 1 1 d . . . . .
N3 N 1.0399(2) 1.11112(19) 0.30520(17) 0.0287(7) Uani 1 1 d . . . . .
N4 N 1.1550(2) 1.21200(19) 0.42532(17) 0.0308(7) Uani 1 1 d . . . . .
N5 N 0.9184(2) 1.15754(19) 0.34368(17) 0.0301(7) Uani 1 1 d . . . . .
N6 N 1.0348(2) 1.2605(2) 0.46329(17) 0.0312(7) Uani 1 1 d . . . . .
N7 N 0.8114(2) 1.1452(2) 0.39927(17) 0.0341(8) Uani 1 1 d . . . . .
N8 N 0.9265(2) 1.2531(2) 0.51829(16) 0.0301(7) Uani 1 1 d . . . . .
N9 N 0.7415(2) 1.0782(2) 0.47458(17) 0.0353(8) Uani 1 1 d . . . . .
N10 N 0.8499(2) 1.19067(19) 0.59214(17) 0.0298(7) Uani 1 1 d . . . . .
N11 N 0.7176(2) 0.9838(2) 0.53195(18) 0.0354(8) Uani 1 1 d . . . . .
N12 N 0.8424(2) 1.0918(2) 0.64487(17) 0.0307(7) Uani 1 1 d . . . . .
N13 N 0.7502(2) 0.62884(19) -0.07794(16) 0.0281(7) Uani 1 1 d . . . . .
N14 N 0.6440(2) 0.51321(18) -0.19368(17) 0.0272(7) Uani 1 1 d . . . . .
N15 N 0.6597(2) 0.70894(18) -0.09044(16) 0.0264(7) Uani 1 1 d . . . . .
N16 N 0.5463(2) 0.58742(19) -0.20022(17) 0.0282(7) Uani 1 1 d . . . . .
N17 N 0.5301(2) 0.74601(18) -0.05728(16) 0.0257(7) Uani 1 1 d . . . . .
N18 N 0.4175(2) 0.62284(18) -0.16565(16) 0.0254(7) Uani 1 1 d . . . . .
N19 N 0.4258(2) 0.72430(18) 0.00047(16) 0.0258(7) Uani 1 1 d . . . . .
N20 N 0.3032(2) 0.62114(18) -0.11681(16) 0.0244(7) Uani 1 1 d . . . . .
N21 N 0.3434(2) 0.67767(19) 0.07984(16) 0.0287(7) Uani 1 1 d . . . . .
N22 N 0.2311(2) 0.56516(18) -0.03665(16) 0.0261(7) Uani 1 1 d . . . . .
N23 N 0.3168(2) 0.59488(19) 0.14540(16) 0.0284(7) Uani 1 1 d . . . . .
N24 N 0.2130(2) 0.47827(18) 0.02762(16) 0.0268(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O7W 2.741(3) . ?
Ba1 O13 2.750(3) . ?
Ba1 O6 2.791(3) 2_776 ?
Ba1 O5 2.794(3) 2_776 ?
Ba1 O11 2.814(3) 2_665 ?
Ba1 O10 2.821(3) 2_665 ?
Ba1 O2W 2.840(3) . ?
Ba1 O1W 2.874(3) . ?
Ba1 O3W 2.963(3) . ?
Ba1 Ba2 4.5728(11) . ?
Ba2 O2 2.740(3) . ?
Ba2 O6W 2.743(3) . ?
Ba2 O8 2.753(2) . ?
Ba2 O5W 2.785(3) . ?
Ba2 O4W 2.786(4) . ?
Ba2 O2W 2.887(3) . ?
Ba2 O1 2.920(3) . ?
Ba2 O3W 2.957(4) . ?
Ba2 O1W 3.024(4) . ?
Ba2 O7 3.324(3) . ?
O1 C1 1.220(4) . ?
O2 C9 1.226(4) . ?
O3 C15 1.224(5) . ?
O4 C6 1.213(5) . ?
O5 C11 1.230(4) . ?
O6 C17 1.221(4) . ?
O7 C21 1.230(4) . ?
O8 C29 1.211(4) . ?
O9 C35 1.221(4) . ?
O10 C37 1.223(4) . ?
O11 C31 1.220(4) . ?
O12 C26 1.224(4) . ?
O13 S1 1.447(3) . ?
O14 S1 1.450(3) . ?
O15 S1 1.430(3) . ?
O16 S2 1.436(3) . ?
O17 S2 1.448(3) . ?
O18 S2 1.460(4) . ?
O19 S3 1.431(4) . ?
O20 S3 1.443(3) . ?
O21 S3 1.426(4) . ?
O22 S4 1.453(4) . ?
O23 S4 1.432(4) . ?
O24 S4 1.441(4) . ?
S1 C41 1.773(4) . ?
S2 C50 1.771(4) . ?
S3 C53 1.772(4) . ?
S4 C62 1.772(5) . ?
C1 N1 1.355(5) . ?
C1 N3 1.369(5) . ?
C2 N2 1.438(5) . ?
C2 N1 1.467(5) . ?
C2 C3 1.526(5) . ?
C2 C4 1.585(5) . ?
C4 N4 1.457(5) . ?
C4 N3 1.465(5) . ?
C4 C5 1.517(5) . ?
C6 N4 1.366(5) . ?
C6 N2 1.369(5) . ?
C7 N3 1.433(5) . ?
C7 N5 1.448(5) . ?
C8 N6 1.442(5) . ?
C8 N4 1.448(5) . ?
C9 N5 1.356(5) . ?
C9 N7 1.368(5) . ?
C10 N5 1.436(4) . ?
C10 N6 1.451(5) . ?
C10 C12 1.532(5) . ?
C11 N8 1.358(5) . ?
C11 N6 1.360(5) . ?
C12 N7 1.448(5) . ?
C12 N8 1.460(5) . ?
C13 N7 1.439(5) . ?
C13 N9 1.446(5) . ?
C14 N8 1.427(5) . ?
C14 N10 1.442(5) . ?
C15 N11 1.358(5) . ?
C15 N9 1.373(5) . ?
C16 N10 1.440(5) . ?
C16 N9 1.452(5) . ?
C16 C18 1.538(5) . ?
C17 N10 1.357(5) . ?
C17 N12 1.371(5) . ?
C18 N11 1.437(4) . ?
C18 N12 1.455(5) . ?
C19 N11 1.432(5) . ?
C19 N2 1.461(5) 2_776 ?
C20 N12 1.442(5) . ?
C20 N1 1.459(5) 2_776 ?
C21 N15 1.359(5) . ?
C21 N13 1.360(5) . ?
C22 N14 1.450(4) . ?
C22 N13 1.458(5) . ?
C22 C23 1.522(5) . ?
C22 C24 1.594(5) . ?
C24 N15 1.454(4) . ?
C24 N16 1.466(4) . ?
C24 C25 1.509(5) . ?
C26 N16 1.358(5) . ?
C26 N14 1.362(5) . ?
C27 N17 1.445(4) . ?
C27 N15 1.453(4) . ?
C28 N16 1.449(4) . ?
C28 N18 1.446(4) . ?
C29 N17 1.366(5) . ?
C29 N19 1.375(5) . ?
C30 N17 1.438(4) . ?
C30 N18 1.453(4) . ?
C30 C32 1.546(5) . ?
C31 N20 1.365(4) . ?
C31 N18 1.371(4) . ?
C32 N20 1.446(4) . ?
C32 N19 1.453(4) . ?
C33 N19 1.447(5) . ?
C33 N21 1.455(5) . ?
C34 N20 1.441(4) . ?
C34 N22 1.441(4) . ?
C35 N21 1.359(5) . ?
C35 N23 1.365(5) . ?
C36 N21 1.435(4) . ?
C36 N22 1.446(4) . ?
C36 C38 1.547(5) . ?
C37 N22 1.365(5) . ?
C37 N24 1.364(5) . ?
C38 N24 1.442(4) . ?
C38 N23 1.452(4) . ?
C39 N23 1.451(5) . ?
C39 N14 1.456(4) 2_665 ?
C40 N24 1.435(5) . ?
C40 N13 1.451(4) 2_665 ?
C41 C42 1.368(6) . ?
C41 C46 1.371(5) . ?
C42 C43 1.378(6) . ?
C43 C44 1.400(5) . ?
C44 C45 1.390(5) . ?
C44 C47 1.485(5) . ?
C45 C46 1.371(5) . ?
C47 C52 1.372(5) . ?
C47 C48 1.382(6) . ?
C48 C49 1.402(6) . ?
C49 C50 1.366(6) . ?
C50 C51 1.364(6) . ?
C51 C52 1.392(6) . ?
C53 C54 1.372(6) . ?
C53 C58 1.384(6) . ?
C54 C55 1.364(6) . ?
C55 C56 1.397(6) . ?
C56 C57 1.391(6) . ?
C56 C59 1.492(6) . ?
C57 C58 1.369(6) . ?
C59 C64 1.389(6) . ?
C59 C60 1.390(5) . ?
C60 C61 1.377(6) . ?
C61 C62 1.372(6) . ?
C62 C63 1.378(6) . ?
C63 C64 1.379(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7W Ba1 O13 131.62(10) . . ?
O7W Ba1 O6 124.91(8) . 2_776 ?
O13 Ba1 O6 77.00(8) . 2_776 ?
O7W Ba1 O5 70.13(9) . 2_776 ?
O13 Ba1 O5 81.12(8) . 2_776 ?
O6 Ba1 O5 70.87(8) 2_776 2_776 ?
O7W Ba1 O11 66.41(8) . 2_665 ?
O13 Ba1 O11 82.68(8) . 2_665 ?
O6 Ba1 O11 158.99(8) 2_776 2_665 ?
O5 Ba1 O11 100.97(8) 2_776 2_665 ?
O7W Ba1 O10 125.71(8) . 2_665 ?
O13 Ba1 O10 72.57(8) . 2_665 ?
O6 Ba1 O10 106.19(8) 2_776 2_665 ?
O5 Ba1 O10 153.38(8) 2_776 2_665 ?
O11 Ba1 O10 72.11(8) 2_665 2_665 ?
O7W Ba1 O2W 120.65(10) . . ?
O13 Ba1 O2W 107.68(8) . . ?
O6 Ba1 O2W 64.18(8) 2_776 . ?
O5 Ba1 O2W 130.12(8) 2_776 . ?
O11 Ba1 O2W 128.57(8) 2_665 . ?
O10 Ba1 O2W 64.29(8) 2_665 . ?
O7W Ba1 O1W 66.20(11) . . ?
O13 Ba1 O1W 144.01(9) . . ?
O6 Ba1 O1W 121.66(9) 2_776 . ?
O5 Ba1 O1W 132.35(10) 2_776 . ?
O11 Ba1 O1W 78.42(9) 2_665 . ?
O10 Ba1 O1W 72.58(10) 2_665 . ?
O2W Ba1 O1W 63.87(10) . . ?
O7W Ba1 O3W 66.29(10) . . ?
O13 Ba1 O3W 144.24(8) . . ?
O6 Ba1 O3W 68.82(9) 2_776 . ?
O5 Ba1 O3W 78.14(9) 2_776 . ?
O11 Ba1 O3W 129.69(9) 2_665 . ?
O10 Ba1 O3W 126.48(9) 2_665 . ?
O2W Ba1 O3W 66.63(9) . . ?
O1W Ba1 O3W 67.74(9) . . ?
O7W Ba1 Ba2 83.41(8) . . ?
O13 Ba1 Ba2 144.97(6) . . ?
O6 Ba1 Ba2 81.66(6) 2_776 . ?
O5 Ba1 Ba2 117.47(6) 2_776 . ?
O11 Ba1 Ba2 118.75(6) 2_665 . ?
O10 Ba1 Ba2 87.40(6) 2_665 . ?
O2W Ba1 Ba2 37.37(6) . . ?
O1W Ba1 Ba2 40.36(7) . . ?
O3W Ba1 Ba2 39.39(7) . . ?
O2 Ba2 O6W 72.75(9) . . ?
O2 Ba2 O8 125.32(8) . . ?
O6W Ba2 O8 70.92(9) . . ?
O2 Ba2 O5W 70.71(10) . . ?
O6W Ba2 O5W 83.87(11) . . ?
O8 Ba2 O5W 66.05(9) . . ?
O2 Ba2 O4W 102.41(10) . . ?
O6W Ba2 O4W 154.37(11) . . ?
O8 Ba2 O4W 93.68(10) . . ?
O5W Ba2 O4W 70.98(11) . . ?
O2 Ba2 O2W 126.78(8) . . ?
O6W Ba2 O2W 123.05(10) . . ?
O8 Ba2 O2W 107.17(8) . . ?
O5W Ba2 O2W 149.79(10) . . ?
O4W Ba2 O2W 80.49(9) . . ?
O2 Ba2 O1 68.49(8) . . ?
O6W Ba2 O1 126.85(9) . . ?
O8 Ba2 O1 162.03(8) . . ?
O5W Ba2 O1 114.56(9) . . ?
O4W Ba2 O1 70.66(10) . . ?
O2W Ba2 O1 62.59(8) . . ?
O2 Ba2 O3W 76.91(9) . . ?
O6W Ba2 O3W 69.78(10) . . ?
O8 Ba2 O3W 124.18(9) . . ?
O5W Ba2 O3W 143.10(10) . . ?
O4W Ba2 O3W 134.69(11) . . ?
O2W Ba2 O3W 66.13(9) . . ?
O1 Ba2 O3W 67.14(9) . . ?
O2 Ba2 O1W 133.36(10) . . ?
O6W Ba2 O1W 68.71(11) . . ?
O8 Ba2 O1W 63.71(9) . . ?
O5W Ba2 O1W 128.16(10) . . ?
O4W Ba2 O1W 123.59(11) . . ?
O2W Ba2 O1W 61.46(9) . . ?
O1 Ba2 O1W 117.13(8) . . ?
O3W Ba2 O1W 65.91(9) . . ?
O2 Ba2 O7 165.40(8) . . ?
O6W Ba2 O7 121.28(8) . . ?
O8 Ba2 O7 61.69(8) . . ?
O5W Ba2 O7 105.02(9) . . ?
O4W Ba2 O7 63.27(9) . . ?
O2W Ba2 O7 51.21(7) . . ?
O1 Ba2 O7 102.22(7) . . ?
O3W Ba2 O7 110.59(8) . . ?
O1W Ba2 O7 60.51(9) . . ?
O2 Ba2 Ba1 116.13(7) . . ?
O6W Ba2 Ba1 86.62(8) . . ?
O8 Ba2 Ba1 101.02(6) . . ?
O5W Ba2 Ba1 165.94(8) . . ?
O4W Ba2 Ba1 117.07(7) . . ?
O2W Ba2 Ba1 36.66(6) . . ?
O1 Ba2 Ba1 79.47(6) . . ?
O3W Ba2 Ba1 39.48(6) . . ?
O1W Ba2 Ba1 37.99(6) . . ?
O7 Ba2 Ba1 71.35(5) . . ?
C1 O1 Ba2 157.1(3) . . ?
C9 O2 Ba2 158.7(3) . . ?
C11 O5 Ba1 156.1(3) . 2_776 ?
C17 O6 Ba1 157.2(3) . 2_776 ?
C21 O7 Ba2 151.2(2) . . ?
C29 O8 Ba2 160.6(3) . . ?
C37 O10 Ba1 155.4(3) . 2_665 ?
C31 O11 Ba1 156.0(2) . 2_665 ?
S1 O13 Ba1 153.75(17) . . ?
Ba1 O1W Ba2 101.65(11) . . ?
Ba1 O2W Ba2 105.97(10) . . ?
Ba2 O3W Ba1 101.13(10) . . ?
O15 S1 O13 112.0(2) . . ?
O15 S1 O14 114.3(2) . . ?
O13 S1 O14 111.4(2) . . ?
O15 S1 C41 105.67(19) . . ?
O13 S1 C41 106.96(16) . . ?
O14 S1 C41 105.85(18) . . ?
O16 S2 O17 112.7(2) . . ?
O16 S2 O18 111.3(2) . . ?
O17 S2 O18 114.2(2) . . ?
O16 S2 C50 106.53(19) . . ?
O17 S2 C50 106.32(19) . . ?
O18 S2 C50 105.2(2) . . ?
O19 S3 O21 112.7(3) . . ?
O19 S3 O20 111.8(3) . . ?
O21 S3 O20 112.6(3) . . ?
O19 S3 C53 105.6(2) . . ?
O21 S3 C53 107.4(2) . . ?
O20 S3 C53 106.1(2) . . ?
O23 S4 O24 112.1(3) . . ?
O23 S4 O22 113.9(3) . . ?
O24 S4 O22 112.1(3) . . ?
O23 S4 C62 105.7(2) . . ?
O24 S4 C62 106.0(2) . . ?
O22 S4 C62 106.3(2) . . ?
O1 C1 N1 126.0(4) . . ?
O1 C1 N3 125.3(4) . . ?
N1 C1 N3 108.7(3) . . ?
N2 C2 N1 112.3(3) . . ?
N2 C2 C3 112.6(3) . . ?
N1 C2 C3 111.8(3) . . ?
N2 C2 C4 102.5(3) . . ?
N1 C2 C4 101.9(3) . . ?
C3 C2 C4 114.8(3) . . ?
N4 C4 N3 112.1(3) . . ?
N4 C4 C5 111.9(3) . . ?
N3 C4 C5 112.1(3) . . ?
N4 C4 C2 102.2(3) . . ?
N3 C4 C2 102.6(3) . . ?
C5 C4 C2 115.2(3) . . ?
O4 C6 N4 126.5(4) . . ?
O4 C6 N2 125.7(4) . . ?
N4 C6 N2 107.8(3) . . ?
N3 C7 N5 114.6(3) . . ?
N6 C8 N4 113.6(3) . . ?
O2 C9 N5 126.8(4) . . ?
O2 C9 N7 124.8(4) . . ?
N5 C9 N7 108.3(3) . . ?
N5 C10 N6 115.0(3) . . ?
N5 C10 C12 104.0(3) . . ?
N6 C10 C12 103.9(3) . . ?
O5 C11 N8 125.9(4) . . ?
O5 C11 N6 125.1(4) . . ?
N8 C11 N6 109.0(3) . . ?
N7 C12 N8 114.6(3) . . ?
N7 C12 C10 103.1(3) . . ?
N8 C12 C10 103.2(3) . . ?
N7 C13 N9 113.4(3) . . ?
N8 C14 N10 113.7(3) . . ?
O3 C15 N11 125.7(4) . . ?
O3 C15 N9 125.3(4) . . ?
N11 C15 N9 109.1(3) . . ?
N10 C16 N9 114.1(3) . . ?
N10 C16 C18 103.4(3) . . ?
N9 C16 C18 103.1(3) . . ?
O6 C17 N10 126.1(4) . . ?
O6 C17 N12 125.5(4) . . ?
N10 C17 N12 108.4(3) . . ?
N11 C18 N12 114.8(3) . . ?
N11 C18 C16 104.1(3) . . ?
N12 C18 C16 103.3(3) . . ?
N11 C19 N2 115.0(3) . 2_776 ?
N12 C20 N1 114.0(3) . 2_776 ?
O7 C21 N15 124.8(4) . . ?
O7 C21 N13 126.6(3) . . ?
N15 C21 N13 108.7(3) . . ?
N14 C22 N13 112.6(3) . . ?
N14 C22 C23 112.5(3) . . ?
N13 C22 C23 111.3(3) . . ?
N14 C22 C24 102.4(3) . . ?
N13 C22 C24 102.2(3) . . ?
C23 C22 C24 115.1(3) . . ?
N15 C24 N16 112.9(3) . . ?
N15 C24 C25 112.3(3) . . ?
N16 C24 C25 112.5(3) . . ?
N15 C24 C22 102.1(3) . . ?
N16 C24 C22 101.8(3) . . ?
C25 C24 C22 114.5(3) . . ?
O12 C26 N16 126.0(3) . . ?
O12 C26 N14 125.4(4) . . ?
N16 C26 N14 108.6(3) . . ?
N17 C27 N15 114.5(3) . . ?
N16 C28 N18 113.9(3) . . ?
O8 C29 N17 126.1(3) . . ?
O8 C29 N19 125.9(3) . . ?
N17 C29 N19 108.1(3) . . ?
N17 C30 N18 114.4(3) . . ?
N17 C30 C32 103.3(3) . . ?
N18 C30 C32 103.3(3) . . ?
O11 C31 N20 125.3(3) . . ?
O11 C31 N18 126.3(3) . . ?
N20 C31 N18 108.4(3) . . ?
N20 C32 N19 114.9(3) . . ?
N20 C32 C30 102.9(3) . . ?
N19 C32 C30 103.0(3) . . ?
N19 C33 N21 113.6(3) . . ?
N20 C34 N22 114.1(3) . . ?
O9 C35 N21 126.3(4) . . ?
O9 C35 N23 126.1(4) . . ?
N21 C35 N23 107.6(3) . . ?
N21 C36 N22 115.3(3) . . ?
N21 C36 C38 103.2(3) . . ?
N22 C36 C38 102.7(3) . . ?
O10 C37 N22 126.5(4) . . ?
O10 C37 N24 125.1(4) . . ?
N22 C37 N24 108.4(3) . . ?
N24 C38 N23 114.8(3) . . ?
N24 C38 C36 103.9(3) . . ?
N23 C38 C36 102.8(3) . . ?
N23 C39 N14 113.8(3) . 2_665 ?
N24 C40 N13 114.7(3) . 2_665 ?
C42 C41 C46 119.6(4) . . ?
C42 C41 S1 119.6(3) . . ?
C46 C41 S1 120.8(3) . . ?
C41 C42 C43 120.3(4) . . ?
C42 C43 C44 121.5(4) . . ?
C45 C44 C43 116.3(3) . . ?
C45 C44 C47 120.9(3) . . ?
C43 C44 C47 122.8(4) . . ?
C46 C45 C44 122.1(4) . . ?
C41 C46 C45 120.2(4) . . ?
C52 C47 C48 117.5(4) . . ?
C52 C47 C44 121.1(4) . . ?
C48 C47 C44 121.4(3) . . ?
C47 C48 C49 121.1(4) . . ?
C50 C49 C48 119.7(4) . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 S2 119.6(3) . . ?
C49 C50 S2 120.4(3) . . ?
C50 C51 C52 119.8(4) . . ?
C47 C52 C51 121.8(4) . . ?
C54 C53 C58 119.0(4) . . ?
C54 C53 S3 119.5(3) . . ?
C58 C53 S3 121.4(3) . . ?
C55 C54 C53 121.2(4) . . ?
C54 C55 C56 120.7(4) . . ?
C57 C56 C55 117.5(4) . . ?
C57 C56 C59 121.1(4) . . ?
C55 C56 C59 121.4(4) . . ?
C58 C57 C56 121.4(4) . . ?
C57 C58 C53 120.1(4) . . ?
C64 C59 C60 117.7(4) . . ?
C64 C59 C56 121.2(4) . . ?
C60 C59 C56 121.1(4) . . ?
C61 C60 C59 121.2(4) . . ?
C62 C61 C60 120.2(4) . . ?
C61 C62 C63 119.6(4) . . ?
C61 C62 S4 121.3(3) . . ?
C63 C62 S4 119.0(3) . . ?
C62 C63 C64 120.3(4) . . ?
C63 C64 C59 121.0(4) . . ?
C1 N1 C20 120.9(3) . 2_776 ?
C1 N1 C2 113.6(3) . . ?
C20 N1 C2 123.9(3) 2_776 . ?
C6 N2 C2 113.8(3) . . ?
C6 N2 C19 119.9(3) . 2_776 ?
C2 N2 C19 126.2(3) . 2_776 ?
C1 N3 C7 122.1(3) . . ?
C1 N3 C4 112.7(3) . . ?
C7 N3 C4 125.1(3) . . ?
C6 N4 C8 119.8(3) . . ?
C6 N4 C4 113.2(3) . . ?
C8 N4 C4 125.9(3) . . ?
C9 N5 C10 112.4(3) . . ?
C9 N5 C7 122.8(3) . . ?
C10 N5 C7 124.1(3) . . ?
C11 N6 C8 122.7(3) . . ?
C11 N6 C10 111.7(3) . . ?
C8 N6 C10 124.1(3) . . ?
C9 N7 C13 123.1(3) . . ?
C9 N7 C12 112.0(3) . . ?
C13 N7 C12 124.5(3) . . ?
C11 N8 C14 123.0(3) . . ?
C11 N8 C12 111.9(3) . . ?
C14 N8 C12 124.0(3) . . ?
C15 N9 C13 121.9(3) . . ?
C15 N9 C16 111.1(3) . . ?
C13 N9 C16 123.6(3) . . ?
C17 N10 C14 123.1(3) . . ?
C17 N10 C16 112.8(3) . . ?
C14 N10 C16 124.1(3) . . ?
C15 N11 C18 111.8(3) . . ?
C15 N11 C19 123.6(3) . . ?
C18 N11 C19 124.0(3) . . ?
C17 N12 C20 121.7(3) . . ?
C17 N12 C18 111.7(3) . . ?
C20 N12 C18 123.4(3) . . ?
C21 N13 C40 121.6(3) . 2_665 ?
C21 N13 C22 113.3(3) . . ?
C40 N13 C22 124.8(3) 2_665 . ?
C26 N14 C22 113.6(3) . . ?
C26 N14 C39 120.3(3) . 2_665 ?
C22 N14 C39 126.0(3) . 2_665 ?
C21 N15 C24 113.6(3) . . ?
C21 N15 C27 121.6(3) . . ?
C24 N15 C27 124.8(3) . . ?
C26 N16 C28 120.7(3) . . ?
C26 N16 C24 113.3(3) . . ?
C28 N16 C24 125.1(3) . . ?
C29 N17 C30 112.7(3) . . ?
C29 N17 C27 123.3(3) . . ?
C30 N17 C27 123.8(3) . . ?
C31 N18 C28 123.5(3) . . ?
C31 N18 C30 111.7(3) . . ?
C28 N18 C30 121.0(3) . . ?
C29 N19 C33 120.6(3) . . ?
C29 N19 C32 111.5(3) . . ?
C33 N19 C32 120.6(3) . . ?
C31 N20 C34 123.7(3) . . ?
C31 N20 C32 112.5(3) . . ?
C34 N20 C32 123.6(3) . . ?
C35 N21 C36 113.5(3) . . ?
C35 N21 C33 122.4(3) . . ?
C36 N21 C33 123.6(3) . . ?
C37 N22 C34 121.7(3) . . ?
C37 N22 C36 112.7(3) . . ?
C34 N22 C36 124.0(3) . . ?
C35 N23 C39 123.8(3) . . ?
C35 N23 C38 112.8(3) . . ?
C39 N23 C38 123.2(3) . . ?
C37 N24 C40 122.5(3) . . ?
C37 N24 C38 111.9(3) . . ?
C40 N24 C38 123.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 O13 S1 O15 -94.5(4) . . . . ?
Ba1 O13 S1 O14 136.1(4) . . . . ?
Ba1 O13 S1 C41 20.8(4) . . . . ?
Ba2 O1 C1 N1 -177.3(4) . . . . ?
Ba2 O1 C1 N3 1.3(9) . . . . ?
N2 C2 C4 N4 -6.2(3) . . . . ?
N1 C2 C4 N4 110.2(3) . . . . ?
C3 C2 C4 N4 -128.7(3) . . . . ?
N2 C2 C4 N3 -122.4(3) . . . . ?
N1 C2 C4 N3 -6.1(3) . . . . ?
C3 C2 C4 N3 115.0(3) . . . . ?
N2 C2 C4 C5 115.4(3) . . . . ?
N1 C2 C4 C5 -128.2(3) . . . . ?
C3 C2 C4 C5 -7.1(5) . . . . ?
Ba2 O2 C9 N5 9.5(10) . . . . ?
Ba2 O2 C9 N7 -172.6(5) . . . . ?
Ba1 O5 C11 N8 15.4(9) 2_776 . . . ?
Ba1 O5 C11 N6 -166.2(4) 2_776 . . . ?
N5 C10 C12 N7 2.7(4) . . . . ?
N6 C10 C12 N7 -118.0(3) . . . . ?
N5 C10 C12 N8 122.2(3) . . . . ?
N6 C10 C12 N8 1.6(4) . . . . ?
Ba1 O6 C17 N10 -7.3(9) 2_776 . . . ?
Ba1 O6 C17 N12 174.3(4) 2_776 . . . ?
N10 C16 C18 N11 -126.6(3) . . . . ?
N9 C16 C18 N11 -7.5(4) . . . . ?
N10 C16 C18 N12 -6.4(4) . . . . ?
N9 C16 C18 N12 112.8(3) . . . . ?
Ba2 O7 C21 N15 -9.2(8) . . . . ?
Ba2 O7 C21 N13 170.4(3) . . . . ?
N14 C22 C24 N15 121.5(3) . . . . ?
N13 C22 C24 N15 4.7(3) . . . . ?
C23 C22 C24 N15 -116.1(3) . . . . ?
N14 C22 C24 N16 4.7(3) . . . . ?
N13 C22 C24 N16 -112.1(3) . . . . ?
C23 C22 C24 N16 127.1(3) . . . . ?
N14 C22 C24 C25 -117.0(3) . . . . ?
N13 C22 C24 C25 126.2(3) . . . . ?
C23 C22 C24 C25 5.4(5) . . . . ?
Ba2 O8 C29 N17 25.2(10) . . . . ?
Ba2 O8 C29 N19 -153.1(5) . . . . ?
Ba1 O11 C31 N20 -10.4(8) 2_665 . . . ?
Ba1 O11 C31 N18 172.0(4) 2_665 . . . ?
N17 C30 C32 N20 -130.3(3) . . . . ?
N18 C30 C32 N20 -10.8(3) . . . . ?
N17 C30 C32 N19 -10.6(3) . . . . ?
N18 C30 C32 N19 108.9(3) . . . . ?
Ba1 O10 C37 N22 7.5(8) 2_665 . . . ?
Ba1 O10 C37 N24 -173.4(4) 2_665 . . . ?
N21 C36 C38 N24 -115.8(3) . . . . ?
N22 C36 C38 N24 4.3(3) . . . . ?
N21 C36 C38 N23 4.2(3) . . . . ?
N22 C36 C38 N23 124.3(3) . . . . ?
O15 S1 C41 C42 54.2(4) . . . . ?
O13 S1 C41 C42 -65.3(4) . . . . ?
O14 S1 C41 C42 175.7(3) . . . . ?
O15 S1 C41 C46 -123.1(3) . . . . ?
O13 S1 C41 C46 117.4(3) . . . . ?
O14 S1 C41 C46 -1.5(4) . . . . ?
C46 C41 C42 C43 1.9(6) . . . . ?
S1 C41 C42 C43 -175.4(3) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C42 C43 C44 C45 -0.8(6) . . . . ?
C42 C43 C44 C47 179.2(4) . . . . ?
C43 C44 C45 C46 1.7(5) . . . . ?
C47 C44 C45 C46 -178.3(3) . . . . ?
C42 C41 C46 C45 -1.1(6) . . . . ?
S1 C41 C46 C45 176.2(3) . . . . ?
C44 C45 C46 C41 -0.8(6) . . . . ?
C45 C44 C47 C52 13.8(6) . . . . ?
C43 C44 C47 C52 -166.2(4) . . . . ?
C45 C44 C47 C48 -165.7(4) . . . . ?
C43 C44 C47 C48 14.3(6) . . . . ?
C52 C47 C48 C49 -1.0(7) . . . . ?
C44 C47 C48 C49 178.5(4) . . . . ?
C47 C48 C49 C50 -0.6(7) . . . . ?
C48 C49 C50 C51 1.8(7) . . . . ?
C48 C49 C50 S2 -177.0(4) . . . . ?
O16 S2 C50 C51 -106.2(4) . . . . ?
O17 S2 C50 C51 14.2(4) . . . . ?
O18 S2 C50 C51 135.6(4) . . . . ?
O16 S2 C50 C49 72.5(4) . . . . ?
O17 S2 C50 C49 -167.1(4) . . . . ?
O18 S2 C50 C49 -45.7(4) . . . . ?
C49 C50 C51 C52 -1.4(7) . . . . ?
S2 C50 C51 C52 177.3(3) . . . . ?
C48 C47 C52 C51 1.4(6) . . . . ?
C44 C47 C52 C51 -178.1(4) . . . . ?
C50 C51 C52 C47 -0.2(7) . . . . ?
O19 S3 C53 C54 -76.4(4) . . . . ?
O21 S3 C53 C54 163.1(4) . . . . ?
O20 S3 C53 C54 42.5(4) . . . . ?
O19 S3 C53 C58 106.6(4) . . . . ?
O21 S3 C53 C58 -13.9(4) . . . . ?
O20 S3 C53 C58 -134.5(4) . . . . ?
C58 C53 C54 C55 0.3(6) . . . . ?
S3 C53 C54 C55 -176.7(3) . . . . ?
C53 C54 C55 C56 0.1(6) . . . . ?
C54 C55 C56 C57 -0.6(6) . . . . ?
C54 C55 C56 C59 175.7(4) . . . . ?
C55 C56 C57 C58 0.6(6) . . . . ?
C59 C56 C57 C58 -175.7(4) . . . . ?
C56 C57 C58 C53 -0.2(7) . . . . ?
C54 C53 C58 C57 -0.3(6) . . . . ?
S3 C53 C58 C57 176.7(3) . . . . ?
C57 C56 C59 C64 -25.2(6) . . . . ?
C55 C56 C59 C64 158.7(4) . . . . ?
C57 C56 C59 C60 153.5(4) . . . . ?
C55 C56 C59 C60 -22.7(6) . . . . ?
C64 C59 C60 C61 -0.7(6) . . . . ?
C56 C59 C60 C61 -179.3(4) . . . . ?
C59 C60 C61 C62 1.0(7) . . . . ?
C60 C61 C62 C63 -0.8(6) . . . . ?
C60 C61 C62 S4 -178.5(3) . . . . ?
O23 S4 C62 C61 122.9(4) . . . . ?
O24 S4 C62 C61 -117.9(4) . . . . ?
O22 S4 C62 C61 1.6(4) . . . . ?
O23 S4 C62 C63 -54.7(4) . . . . ?
O24 S4 C62 C63 64.5(4) . . . . ?
O22 S4 C62 C63 -176.1(4) . . . . ?
C61 C62 C63 C64 0.3(6) . . . . ?
S4 C62 C63 C64 178.0(3) . . . . ?
C62 C63 C64 C59 0.0(6) . . . . ?
C60 C59 C64 C63 0.2(6) . . . . ?
C56 C59 C64 C63 178.8(4) . . . . ?
O1 C1 N1 C20 10.4(6) . . . 2_776 ?
N3 C1 N1 C20 -168.5(3) . . . 2_776 ?
O1 C1 N1 C2 176.6(4) . . . . ?
N3 C1 N1 C2 -2.2(4) . . . . ?
N2 C2 N1 C1 114.4(4) . . . . ?
C3 C2 N1 C1 -117.9(4) . . . . ?
C4 C2 N1 C1 5.3(4) . . . . ?
N2 C2 N1 C20 -79.8(4) . . . 2_776 ?
C3 C2 N1 C20 47.9(5) . . . 2_776 ?
C4 C2 N1 C20 171.1(3) . . . 2_776 ?
O4 C6 N2 C2 177.5(4) . . . . ?
N4 C6 N2 C2 -3.0(4) . . . . ?
O4 C6 N2 C19 -4.9(6) . . . 2_776 ?
N4 C6 N2 C19 174.5(3) . . . 2_776 ?
N1 C2 N2 C6 -102.8(4) . . . . ?
C3 C2 N2 C6 129.9(4) . . . . ?
C4 C2 N2 C6 5.9(4) . . . . ?
N1 C2 N2 C19 79.9(4) . . . 2_776 ?
C3 C2 N2 C19 -47.5(5) . . . 2_776 ?
C4 C2 N2 C19 -171.5(3) . . . 2_776 ?
O1 C1 N3 C7 0.3(6) . . . . ?
N1 C1 N3 C7 179.2(3) . . . . ?
O1 C1 N3 C4 178.7(4) . . . . ?
N1 C1 N3 C4 -2.4(4) . . . . ?
N5 C7 N3 C1 92.1(4) . . . . ?
N5 C7 N3 C4 -86.1(4) . . . . ?
N4 C4 N3 C1 -103.4(4) . . . . ?
C5 C4 N3 C1 129.7(4) . . . . ?
C2 C4 N3 C1 5.5(4) . . . . ?
N4 C4 N3 C7 74.9(4) . . . . ?
C5 C4 N3 C7 -51.9(5) . . . . ?
C2 C4 N3 C7 -176.2(3) . . . . ?
O4 C6 N4 C8 9.3(6) . . . . ?
N2 C6 N4 C8 -170.2(3) . . . . ?
O4 C6 N4 C4 177.8(4) . . . . ?
N2 C6 N4 C4 -1.7(4) . . . . ?
N6 C8 N4 C6 -104.1(4) . . . . ?
N6 C8 N4 C4 89.0(4) . . . . ?
N3 C4 N4 C6 114.2(4) . . . . ?
C5 C4 N4 C6 -118.8(4) . . . . ?
C2 C4 N4 C6 5.0(4) . . . . ?
N3 C4 N4 C8 -78.1(4) . . . . ?
C5 C4 N4 C8 48.9(5) . . . . ?
C2 C4 N4 C8 172.7(3) . . . . ?
O2 C9 N5 C10 176.9(4) . . . . ?
N7 C9 N5 C10 -1.3(4) . . . . ?
O2 C9 N5 C7 6.3(6) . . . . ?
N7 C9 N5 C7 -171.9(3) . . . . ?
N6 C10 N5 C9 111.9(4) . . . . ?
C12 C10 N5 C9 -1.0(4) . . . . ?
N6 C10 N5 C7 -77.6(4) . . . . ?
C12 C10 N5 C7 169.5(3) . . . . ?
N3 C7 N5 C9 -103.2(4) . . . . ?
N3 C7 N5 C10 87.3(4) . . . . ?
O5 C11 N6 C8 -5.6(6) . . . . ?
N8 C11 N6 C8 173.0(3) . . . . ?
O5 C11 N6 C10 -172.1(3) . . . . ?
N8 C11 N6 C10 6.4(4) . . . . ?
N4 C8 N6 C11 110.8(4) . . . . ?
N4 C8 N6 C10 -84.4(4) . . . . ?
N5 C10 N6 C11 -117.8(4) . . . . ?
C12 C10 N6 C11 -4.9(4) . . . . ?
N5 C10 N6 C8 75.9(5) . . . . ?
C12 C10 N6 C8 -171.2(3) . . . . ?
O2 C9 N7 C13 -1.6(6) . . . . ?
N5 C9 N7 C13 176.7(3) . . . . ?
O2 C9 N7 C12 -175.0(4) . . . . ?
N5 C9 N7 C12 3.3(4) . . . . ?
N9 C13 N7 C9 103.8(4) . . . . ?
N9 C13 N7 C12 -83.6(5) . . . . ?
N8 C12 N7 C9 -115.0(4) . . . . ?
C10 C12 N7 C9 -3.7(4) . . . . ?
N8 C12 N7 C13 71.6(5) . . . . ?
C10 C12 N7 C13 -177.0(3) . . . . ?
O5 C11 N8 C14 5.2(6) . . . . ?
N6 C11 N8 C14 -173.3(3) . . . . ?
O5 C11 N8 C12 173.3(3) . . . . ?
N6 C11 N8 C12 -5.3(4) . . . . ?
N10 C14 N8 C11 -102.1(4) . . . . ?
N10 C14 N8 C12 91.3(4) . . . . ?
N7 C12 N8 C11 113.4(4) . . . . ?
C10 C12 N8 C11 2.1(4) . . . . ?
N7 C12 N8 C14 -78.7(4) . . . . ?
C10 C12 N8 C14 170.0(3) . . . . ?
O3 C15 N9 C13 12.6(6) . . . . ?
N11 C15 N9 C13 -166.7(3) . . . . ?
O3 C15 N9 C16 172.5(4) . . . . ?
N11 C15 N9 C16 -6.8(4) . . . . ?
N7 C13 N9 C15 -110.9(4) . . . . ?
N7 C13 N9 C16 91.7(4) . . . . ?
N10 C16 N9 C15 120.3(4) . . . . ?
C18 C16 N9 C15 8.9(4) . . . . ?
N10 C16 N9 C13 -80.2(4) . . . . ?
C18 C16 N9 C13 168.4(3) . . . . ?
O6 C17 N10 C14 0.8(6) . . . . ?
N12 C17 N10 C14 179.4(3) . . . . ?
O6 C17 N10 C16 -179.8(4) . . . . ?
N12 C17 N10 C16 -1.2(4) . . . . ?
N8 C14 N10 C17 94.8(4) . . . . ?
N8 C14 N10 C16 -84.6(4) . . . . ?
N9 C16 N10 C17 -106.4(4) . . . . ?
C18 C16 N10 C17 4.9(4) . . . . ?
N9 C16 N10 C14 73.0(4) . . . . ?
C18 C16 N10 C14 -175.7(3) . . . . ?
O3 C15 N11 C18 -177.9(4) . . . . ?
N9 C15 N11 C18 1.4(4) . . . . ?
O3 C15 N11 C19 -6.1(7) . . . . ?
N9 C15 N11 C19 173.3(3) . . . . ?
N12 C18 N11 C15 -108.1(4) . . . . ?
C16 C18 N11 C15 4.0(4) . . . . ?
N12 C18 N11 C19 80.1(5) . . . . ?
C16 C18 N11 C19 -167.8(3) . . . . ?
N2 C19 N11 C15 107.4(4) 2_776 . . . ?
N2 C19 N11 C18 -81.7(5) 2_776 . . . ?
O6 C17 N12 C20 14.8(6) . . . . ?
N10 C17 N12 C20 -163.8(3) . . . . ?
O6 C17 N12 C18 175.1(4) . . . . ?
N10 C17 N12 C18 -3.5(4) . . . . ?
N1 C20 N12 C17 -117.2(4) 2_776 . . . ?
N1 C20 N12 C18 84.7(4) 2_776 . . . ?
N11 C18 N12 C17 118.9(4) . . . . ?
C16 C18 N12 C17 6.2(4) . . . . ?
N11 C18 N12 C20 -81.2(4) . . . . ?
C16 C18 N12 C20 166.2(3) . . . . ?
O7 C21 N13 C40 -4.5(6) . . . 2_665 ?
N15 C21 N13 C40 175.2(3) . . . 2_665 ?
O7 C21 N13 C22 -179.0(4) . . . . ?
N15 C21 N13 C22 0.7(4) . . . . ?
N14 C22 N13 C21 -112.7(3) . . . . ?
C23 C22 N13 C21 119.9(4) . . . . ?
C24 C22 N13 C21 -3.5(4) . . . . ?
N14 C22 N13 C40 73.0(4) . . . 2_665 ?
C23 C22 N13 C40 -54.4(5) . . . 2_665 ?
C24 C22 N13 C40 -177.8(3) . . . 2_665 ?
O12 C26 N14 C22 -179.0(4) . . . . ?
N16 C26 N14 C22 0.2(4) . . . . ?
O12 C26 N14 C39 4.1(6) . . . 2_665 ?
N16 C26 N14 C39 -176.7(3) . . . 2_665 ?
N13 C22 N14 C26 105.8(3) . . . . ?
C23 C22 N14 C26 -127.4(3) . . . . ?
C24 C22 N14 C26 -3.2(4) . . . . ?
N13 C22 N14 C39 -77.5(4) . . . 2_665 ?
C23 C22 N14 C39 49.3(5) . . . 2_665 ?
C24 C22 N14 C39 173.5(3) . . . 2_665 ?
O7 C21 N15 C24 -177.4(3) . . . . ?
N13 C21 N15 C24 2.9(4) . . . . ?
O7 C21 N15 C27 2.6(6) . . . . ?
N13 C21 N15 C27 -177.1(3) . . . . ?
N16 C24 N15 C21 103.6(3) . . . . ?
C25 C24 N15 C21 -127.9(3) . . . . ?
C22 C24 N15 C21 -4.8(4) . . . . ?
N16 C24 N15 C27 -76.4(4) . . . . ?
C25 C24 N15 C27 52.1(4) . . . . ?
C22 C24 N15 C27 175.2(3) . . . . ?
N17 C27 N15 C21 -93.9(4) . . . . ?
N17 C27 N15 C24 86.1(4) . . . . ?
O12 C26 N16 C28 -7.1(6) . . . . ?
N14 C26 N16 C28 173.8(3) . . . . ?
O12 C26 N16 C24 -177.4(4) . . . . ?
N14 C26 N16 C24 3.4(4) . . . . ?
N18 C28 N16 C26 103.0(4) . . . . ?
N18 C28 N16 C24 -87.8(4) . . . . ?
N15 C24 N16 C26 -113.7(3) . . . . ?
C25 C24 N16 C26 117.9(3) . . . . ?
C22 C24 N16 C26 -5.1(4) . . . . ?
N15 C24 N16 C28 76.4(4) . . . . ?
C25 C24 N16 C28 -51.9(5) . . . . ?
C22 C24 N16 C28 -174.9(3) . . . . ?
O8 C29 N17 C30 -177.3(3) . . . . ?
N19 C29 N17 C30 1.2(4) . . . . ?
O8 C29 N17 C27 -2.5(6) . . . . ?
N19 C29 N17 C27 176.0(3) . . . . ?
N18 C30 N17 C29 -105.3(3) . . . . ?
C32 C30 N17 C29 6.2(4) . . . . ?
N18 C30 N17 C27 79.9(4) . . . . ?
C32 C30 N17 C27 -168.6(3) . . . . ?
N15 C27 N17 C29 100.2(4) . . . . ?
N15 C27 N17 C30 -85.6(4) . . . . ?
O11 C31 N18 C28 16.6(5) . . . . ?
N20 C31 N18 C28 -161.3(3) . . . . ?
O11 C31 N18 C30 174.8(3) . . . . ?
N20 C31 N18 C30 -3.1(4) . . . . ?
N16 C28 N18 C31 -115.6(4) . . . . ?
N16 C28 N18 C30 88.1(4) . . . . ?
N17 C30 N18 C31 120.4(3) . . . . ?
C32 C30 N18 C31 8.9(4) . . . . ?
N17 C30 N18 C28 -80.7(4) . . . . ?
C32 C30 N18 C28 167.8(3) . . . . ?
O8 C29 N19 C33 19.2(5) . . . . ?
N17 C29 N19 C33 -159.4(3) . . . . ?
O8 C29 N19 C32 169.6(3) . . . . ?
N17 C29 N19 C32 -8.9(4) . . . . ?
N21 C33 N19 C29 -119.3(4) . . . . ?
N21 C33 N19 C32 92.9(4) . . . . ?
N20 C32 N19 C29 123.3(3) . . . . ?
C30 C32 N19 C29 12.2(4) . . . . ?
N20 C32 N19 C33 -86.3(4) . . . . ?
C30 C32 N19 C33 162.7(3) . . . . ?
O11 C31 N20 C34 1.7(5) . . . . ?
N18 C31 N20 C34 179.6(3) . . . . ?
O11 C31 N20 C32 177.3(3) . . . . ?
N18 C31 N20 C32 -4.8(4) . . . . ?
N22 C34 N20 C31 96.4(4) . . . . ?
N22 C34 N20 C32 -78.6(4) . . . . ?
N19 C32 N20 C31 -101.1(3) . . . . ?
C30 C32 N20 C31 10.0(4) . . . . ?
N19 C32 N20 C34 74.4(4) . . . . ?
C30 C32 N20 C34 -174.5(3) . . . . ?
O9 C35 N21 C36 -174.5(4) . . . . ?
N23 C35 N21 C36 2.8(4) . . . . ?
O9 C35 N21 C33 -2.0(6) . . . . ?
N23 C35 N21 C33 175.3(3) . . . . ?
N22 C36 N21 C35 -115.6(3) . . . . ?
C38 C36 N21 C35 -4.5(4) . . . . ?
N22 C36 N21 C33 72.0(4) . . . . ?
C38 C36 N21 C33 -176.9(3) . . . . ?
N19 C33 N21 C35 107.7(4) . . . . ?
N19 C33 N21 C36 -80.6(4) . . . . ?
O10 C37 N22 C34 9.7(5) . . . . ?
N24 C37 N22 C34 -169.6(3) . . . . ?
O10 C37 N22 C36 175.7(3) . . . . ?
N24 C37 N22 C36 -3.5(4) . . . . ?
N20 C34 N22 C37 -105.2(4) . . . . ?
N20 C34 N22 C36 90.3(4) . . . . ?
N21 C36 N22 C37 110.7(3) . . . . ?
C38 C36 N22 C37 -0.7(4) . . . . ?
N21 C36 N22 C34 -83.7(4) . . . . ?
C38 C36 N22 C34 165.0(3) . . . . ?
O9 C35 N23 C39 2.6(6) . . . . ?
N21 C35 N23 C39 -174.7(3) . . . . ?
O9 C35 N23 C38 177.7(4) . . . . ?
N21 C35 N23 C38 0.3(4) . . . . ?
N14 C39 N23 C35 -101.2(4) 2_665 . . . ?
N14 C39 N23 C38 84.2(4) 2_665 . . . ?
N24 C38 N23 C35 109.2(4) . . . . ?
C36 C38 N23 C35 -2.9(4) . . . . ?
N24 C38 N23 C39 -75.7(4) . . . . ?
C36 C38 N23 C39 172.2(3) . . . . ?
O10 C37 N24 C40 -10.1(6) . . . . ?
N22 C37 N24 C40 169.2(3) . . . . ?
O10 C37 N24 C38 -172.6(3) . . . . ?
N22 C37 N24 C38 6.6(4) . . . . ?
N13 C40 N24 C37 110.0(4) 2_665 . . . ?
N13 C40 N24 C38 -89.4(4) 2_665 . . . ?
N23 C38 N24 C37 -118.3(3) . . . . ?
C36 C38 N24 C37 -6.8(4) . . . . ?
N23 C38 N24 C40 79.3(4) . . . . ?
C36 C38 N24 C40 -169.2(3) . . . . ?

_refine_diff_density_max         0.496
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.077



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 91 14 ' '
2 -0.105 -0.006 0.889 63 16 ' '
3 0.000 0.500 0.500 137 26 ' '
4 0.000 0.500 0.000 41 16 ' '
5 0.105 1.006 0.111 63 16 ' '
6 0.500 0.774 0.500 490 128 ' '
7 0.406 0.906 -0.005 21 8 ' '
8 0.500 0.500 1.000 94 12 ' '
9 0.594 0.094 1.005 22 8 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2036197'
loop_
_audit_author_name
_audit_author_address
'Kai Chen'
;NanJing University of information Science and technology
China
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H51 N24 O22 S2 Sr'
_chemical_formula_weight         1515.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.282(5)
_cell_length_b                   15.713(5)
_cell_length_c                   24.849(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.101(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7771(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4671
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      21.11

_exptl_crystal_description       lump
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             3108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.828
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42735
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.542
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13681
_reflns_number_gt                7145
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+60.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13681
_refine_ls_number_parameters     914
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.1100
_refine_ls_wR_factor_ref         0.2387
_refine_ls_wR_factor_gt          0.2208
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.74814(4) 0.99283(5) 1.00440(4) 0.0564(2) Uani 1 1 d . . . . .
O1 O 0.7025(3) 0.9554(3) 1.0976(3) 0.0654(16) Uani 1 1 d . . . . .
O2 O 0.6781(2) 0.8616(4) 0.9759(2) 0.0612(15) Uani 1 1 d . . . . .
O3 O 0.6062(3) 0.9613(4) 0.8576(3) 0.082(2) Uani 1 1 d . . . . .
O4 O 0.4328(3) 0.8373(4) 1.1375(3) 0.0772(19) Uani 1 1 d . . . . .
O5 O 0.4056(3) 0.7461(4) 1.0034(2) 0.0691(17) Uani 1 1 d . . . . .
O6 O 0.3369(3) 0.8442(4) 0.8849(2) 0.0629(15) Uani 1 1 d . . . . .
O7 O 0.7935(3) 0.9371(4) 0.9188(3) 0.0690(17) Uani 1 1 d . . . . .
O8 O 0.8321(3) 1.1362(4) 0.8800(2) 0.0697(17) Uani 1 1 d . . . . .
O9 O 0.9080(3) 1.2573(4) 0.9825(3) 0.088(2) Uani 1 1 d . . . . .
O10 O 1.0563(3) 0.8014(4) 0.8759(3) 0.092(2) Uani 1 1 d . . . . .
O11 O 1.0917(3) 0.9943(4) 0.8548(3) 0.0811(19) Uani 1 1 d . . . . .
O12 O 1.1788(3) 1.1289(4) 0.9549(3) 0.0693(17) Uani 1 1 d . . . . .
O13 O 0.1529(6) 1.0638(8) 0.6443(5) 0.180(3) Uani 1 1 d . U . . .
O14 O 0.1106(6) 1.0767(7) 0.7269(5) 0.162(3) Uani 1 1 d . U . . .
O15 O 0.0449(7) 0.9864(8) 0.6622(5) 0.202(3) Uani 1 1 d . U . . .
O16 O 0.3474(5) 0.4283(7) 0.8619(5) 0.154(2) Uani 1 1 d . U . . .
O17 O 0.3128(6) 0.3882(8) 0.7792(5) 0.190(3) Uani 1 1 d . U . . .
O18 O 0.4107(5) 0.4300(6) 0.7917(4) 0.143(2) Uani 1 1 d . U . . .
O1W O 0.7063(4) 1.0860(5) 0.9175(3) 0.113(3) Uani 1 1 d . . . . .
O2W O 0.7914(4) 1.0964(5) 1.0861(3) 0.107(3) Uani 1 1 d . . . . .
O3W O 0.6348(4) 1.0710(6) 1.0053(4) 0.141(4) Uani 1 1 d . . . . .
O4W O 0.8602(5) 1.0733(7) 0.9966(5) 0.169(5) Uani 1 1 d . . . . .
S1 S 0.1199(3) 1.0323(3) 0.6859(2) 0.1618(15) Uani 1 1 d . U . . .
S2 S 0.3619(2) 0.4465(3) 0.8142(2) 0.1378(12) Uani 1 1 d . U . . .
C1 C 0.6605(4) 1.0253(5) 1.1926(4) 0.061(2) Uani 1 1 d . . . . .
H1A H 0.702253 1.042287 1.182216 0.073 Uiso 1 1 calc R U . . .
H1B H 0.669841 1.014670 1.231819 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5033(4) 0.9613(6) 1.2130(4) 0.067(2) Uani 1 1 d . . . . .
H2A H 0.457382 0.945487 1.214348 0.080 Uiso 1 1 calc R U . . .
H2B H 0.528351 0.962280 1.250412 0.080 Uiso 1 1 calc R U . . .
C3 C 0.6662(4) 0.9162(5) 1.1229(4) 0.051(2) Uani 1 1 d . . . . .
C4 C 0.6016(4) 0.8822(5) 1.1884(3) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.622697 0.870908 1.226609 0.068 Uiso 1 1 calc R U . . .
C5 C 0.4939(5) 0.8408(6) 1.1477(3) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.6060(4) 0.8047(5) 1.1525(3) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.626303 0.756185 1.174392 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6746(4) 0.7788(5) 1.0786(3) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.685244 0.724254 1.096384 0.068 Uiso 1 1 calc R U . . .
H7B H 0.716180 0.803405 1.072050 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5142(4) 0.7136(5) 1.0950(4) 0.062(2) Uani 1 1 d . . . . .
H8A H 0.541051 0.665114 1.110219 0.074 Uiso 1 1 calc R U . . .
H8B H 0.467897 0.701775 1.097263 0.074 Uiso 1 1 calc R U . . .
C9 C 0.6374(4) 0.8040(5) 0.9795(3) 0.0483(19) Uani 1 1 d . . . . .
C10 C 0.5780(4) 0.7010(5) 1.0174(4) 0.059(2) Uani 1 1 d . . . . .
H10 H 0.595468 0.644833 1.030034 0.071 Uiso 1 1 calc R U . . .
C11 C 0.4639(4) 0.7324(5) 0.9970(4) 0.056(2) Uani 1 1 d . . . . .
C12 C 0.5536(4) 0.7035(5) 0.9544(4) 0.057(2) Uani 1 1 d . . . . .
H12 H 0.560682 0.649031 0.937165 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5970(4) 0.7875(6) 0.8811(4) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.639286 0.815831 0.880223 0.080 Uiso 1 1 calc R U . . .
H13B H 0.597476 0.733484 0.862286 0.080 Uiso 1 1 calc R U . . .
C14 C 0.4364(4) 0.7159(5) 0.8966(3) 0.058(2) Uani 1 1 d . . . . .
H14A H 0.392156 0.704750 0.904358 0.070 Uiso 1 1 calc R U . . .
H14B H 0.449135 0.666903 0.877072 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5540(5) 0.9234(6) 0.8414(3) 0.065(2) Uani 1 1 d . . . . .
C16 C 0.4771(4) 0.8080(5) 0.8237(3) 0.0499(19) Uani 1 1 d . . . . .
C17 C 0.4453(4) 0.8909(6) 0.7938(3) 0.057(2) Uani 1 1 d . . . . .
C18 C 0.3816(4) 0.8470(5) 0.8581(3) 0.0492(19) Uani 1 1 d . . . . .
C19 C 0.4842(5) 0.7312(7) 0.7864(4) 0.090(3) Uani 1 1 d . . . . .
H19A H 0.506656 0.685503 0.808255 0.135 Uiso 1 1 calc R U . . .
H19B H 0.509886 0.747657 0.759480 0.135 Uiso 1 1 calc R U . . .
H19C H 0.440395 0.712643 0.768361 0.135 Uiso 1 1 calc R U . . .
C20 C 0.4235(5) 0.8834(7) 0.7310(3) 0.080(3) Uani 1 1 d . . . . .
H20A H 0.399745 0.933926 0.716837 0.119 Uiso 1 1 calc R U . . .
H20B H 0.394723 0.834840 0.722226 0.119 Uiso 1 1 calc R U . . .
H20C H 0.462547 0.876733 0.714790 0.119 Uiso 1 1 calc R U . . .
C21 C 0.8218(4) 0.7636(5) 0.9525(5) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.780199 0.789805 0.957849 0.093 Uiso 1 1 calc R U . . .
H21B H 0.811560 0.705439 0.940686 0.093 Uiso 1 1 calc R U . . .
C22 C 0.9803(5) 0.6936(5) 0.9369(5) 0.081(3) Uani 1 1 d . . . . .
H22A H 0.954048 0.642208 0.927985 0.097 Uiso 1 1 calc R U . . .
H22B H 1.026397 0.680598 0.934491 0.097 Uiso 1 1 calc R U . . .
C23 C 0.8280(4) 0.8909(6) 0.8957(4) 0.062(2) Uani 1 1 d . . . . .
C24 C 0.8843(4) 0.7711(6) 0.8736(4) 0.073(3) Uani 1 1 d . . . . .
H24 H 0.863516 0.718644 0.857055 0.088 Uiso 1 1 calc R U . . .
C25 C 0.9952(5) 0.8034(6) 0.8692(4) 0.071(3) Uani 1 1 d . . . . .
C26 C 0.8851(4) 0.8398(7) 0.8306(4) 0.079(3) Uani 1 1 d . . . . .
H26 H 0.859959 0.821927 0.794636 0.094 Uiso 1 1 calc R U . . .
C27 C 0.8289(4) 0.9845(7) 0.8175(4) 0.079(3) Uani 1 1 d . . . . .
H27A H 0.816111 0.965165 0.779808 0.095 Uiso 1 1 calc R U . . .
H27B H 0.788791 1.005929 0.828668 0.095 Uiso 1 1 calc R U . . .
C28 C 0.9819(5) 0.9059(7) 0.7941(4) 0.086(3) Uani 1 1 d . . . . .
H28 H 0.997893 0.884889 0.763990 0.103 Uiso 1 1 calc R U . . .
C29 C 0.8734(4) 1.1231(6) 0.8507(4) 0.061(2) Uani 1 1 d . . . . .
C30 C 0.9296(4) 1.0577(7) 0.7884(4) 0.074(3) Uani 1 1 d . . . . .
C31 C 1.0386(5) 1.0324(6) 0.8346(4) 0.069(3) Uani 1 1 d . . . . .
C32 C 0.9644(4) 1.1440(7) 0.8070(4) 0.077(3) Uani 1 1 d . . . . .
C33 C 0.9012(6) 1.0491(9) 0.7256(4) 0.128(5) Uani 1 1 d . . . . .
H33A H 0.881163 0.993927 0.718118 0.191 Uiso 1 1 calc R U . . .
H33B H 0.937164 1.055636 0.705808 0.191 Uiso 1 1 calc R U . . .
H33C H 0.867996 1.092254 0.714301 0.191 Uiso 1 1 calc R U . . .
C34 C 0.9715(5) 1.2070(8) 0.7619(5) 0.119(5) Uani 1 1 d . . . . .
H34A H 0.927757 1.223499 0.742577 0.178 Uiso 1 1 calc R U . . .
H34B H 0.995882 1.180768 0.736766 0.178 Uiso 1 1 calc R U . . .
H34C H 0.995464 1.256399 0.777844 0.178 Uiso 1 1 calc R U . . .
C35 C 0.9298(4) 1.2598(6) 0.8718(5) 0.082(3) Uani 1 1 d . . . . .
H35A H 0.941246 1.302793 0.847079 0.098 Uiso 1 1 calc R U . . .
H35B H 0.887065 1.275721 0.880805 0.098 Uiso 1 1 calc R U . . .
C36 C 1.0866(5) 1.1716(6) 0.8554(4) 0.080(3) Uani 1 1 d . . . . .
H36A H 1.085846 1.217762 0.829398 0.096 Uiso 1 1 calc R U . . .
H36B H 1.127142 1.138848 0.855625 0.096 Uiso 1 1 calc R U . . .
C37 C 0.9633(4) 1.2658(5) 0.9719(5) 0.072(3) Uani 1 1 d . . . . .
C38 C 1.0498(5) 1.2797(5) 0.9223(5) 0.080(3) Uani 1 1 d . . . . .
H38 H 1.055196 1.328802 0.899229 0.095 Uiso 1 1 calc R U . . .
C39 C 1.1369(4) 1.1858(6) 0.9549(4) 0.064(2) Uani 1 1 d . . . . .
C40 C 1.0774(4) 1.2986(5) 0.9828(5) 0.072(3) Uani 1 1 d . . . . .
H40 H 1.093459 1.357433 0.988270 0.086 Uiso 1 1 calc R U . . .
C41 C 0.1694(5) 0.9396(8) 0.7121(5) 0.085(2) Uani 1 1 d . U . . .
C42 C 0.2070(5) 0.9017(6) 0.6785(4) 0.081(3) Uani 1 1 d . . . . .
H42 H 0.210893 0.926589 0.645328 0.098 Uiso 1 1 calc R U . . .
C43 C 0.2397(4) 0.8247(5) 0.6952(4) 0.064(2) Uani 1 1 d . . . . .
H43 H 0.265967 0.799243 0.672950 0.077 Uiso 1 1 calc R U . . .
C44 C 0.2338(3) 0.7860(5) 0.7437(3) 0.0424(18) Uani 1 1 d . . . . .
C45 C 0.1949(4) 0.8288(5) 0.7748(4) 0.063(2) Uani 1 1 d . . . . .
H45 H 0.189593 0.804632 0.807859 0.076 Uiso 1 1 calc R U . . .
C46 C 0.1635(4) 0.9056(6) 0.7595(5) 0.074(3) Uani 1 1 d . . . . .
H46 H 0.138734 0.932785 0.782231 0.089 Uiso 1 1 calc R U . . .
C47 C 0.2663(4) 0.7033(5) 0.7607(3) 0.0487(19) Uani 1 1 d . . . . .
C48 C 0.2966(4) 0.6549(5) 0.7254(4) 0.057(2) Uani 1 1 d . . . . .
H48 H 0.297328 0.675719 0.690519 0.069 Uiso 1 1 calc R U . . .
C49 C 0.3259(4) 0.5758(6) 0.7409(4) 0.067(3) Uani 1 1 d . . . . .
H49 H 0.345199 0.543728 0.716520 0.081 Uiso 1 1 calc R U . . .
C50 C 0.3253(5) 0.5478(7) 0.7912(5) 0.086(3) Uani 1 1 d . U . . .
C51 C 0.2967(5) 0.5915(6) 0.8277(4) 0.080(3) Uani 1 1 d . U . . .
H51 H 0.296433 0.568915 0.862271 0.096 Uiso 1 1 calc R U . . .
C52 C 0.2670(5) 0.6720(5) 0.8126(4) 0.068(2) Uani 1 1 d . . . . .
H52 H 0.248270 0.703398 0.837631 0.082 Uiso 1 1 calc R U . . .
N1 N 0.6378(3) 0.9476(4) 1.1647(3) 0.0548(17) Uani 1 1 d . . . . .
N2 N 0.5314(3) 0.8971(5) 1.1833(3) 0.0607(19) Uani 1 1 d . . . . .
N3 N 0.6475(3) 0.8332(4) 1.1149(3) 0.0520(17) Uani 1 1 d . . . . .
N4 N 0.5366(3) 0.7881(4) 1.1279(3) 0.0564(18) Uani 1 1 d . . . . .
N5 N 0.6300(3) 0.7650(4) 1.0263(3) 0.0549(17) Uani 1 1 d . . . . .
N6 N 0.5187(3) 0.7224(4) 1.0383(3) 0.0545(17) Uani 1 1 d . . . . .
N7 N 0.5936(3) 0.7707(4) 0.9374(3) 0.0531(17) Uani 1 1 d . . . . .
N8 N 0.4833(3) 0.7243(4) 0.9477(3) 0.0543(17) Uani 1 1 d . . . . .
N9 N 0.5435(3) 0.8385(5) 0.8513(3) 0.0589(18) Uani 1 1 d . . . . .
N10 N 0.4324(3) 0.7895(4) 0.8611(3) 0.0498(16) Uani 1 1 d . . . . .
N11 N 0.4970(3) 0.9548(5) 0.8091(3) 0.0592(18) Uani 1 1 d . . . . .
N12 N 0.3871(3) 0.9047(4) 0.8188(3) 0.0540(17) Uani 1 1 d . . . . .
N13 N 0.8454(3) 0.8083(5) 0.9094(3) 0.066(2) Uani 1 1 d . . . . .
N14 N 0.9550(4) 0.7586(5) 0.8965(4) 0.072(2) Uani 1 1 d . . . . .
N15 N 0.8536(3) 0.9127(5) 0.8515(3) 0.065(2) Uani 1 1 d . . . . .
N16 N 0.9557(4) 0.8517(5) 0.8297(4) 0.075(2) Uani 1 1 d . . . . .
N17 N 0.8762(4) 1.0533(5) 0.8194(3) 0.069(2) Uani 1 1 d . . . . .
N18 N 0.9828(4) 0.9953(6) 0.8063(3) 0.070(2) Uani 1 1 d . . . . .
N19 N 0.9214(4) 1.1789(5) 0.8428(3) 0.069(2) Uani 1 1 d . . . . .
N20 N 1.0302(3) 1.1186(5) 0.8375(3) 0.068(2) Uani 1 1 d . . . . .
N21 N 0.9793(3) 1.2612(5) 0.9206(4) 0.071(2) Uani 1 1 d . . . . .
N22 N 1.0890(3) 1.2075(4) 0.9099(4) 0.068(2) Uani 1 1 d . . . . .
N23 N 1.0217(4) 1.2832(4) 1.0091(4) 0.073(2) Uani 1 1 d . . . . .
N24 N 1.1323(3) 1.2381(4) 0.9960(4) 0.070(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O12 2.510(6) 3_777 ?
Sr1 O2 2.528(6) . ?
Sr1 O3W 2.610(7) . ?
Sr1 O1W 2.611(7) . ?
Sr1 O2W 2.617(7) . ?
Sr1 O7 2.625(6) . ?
Sr1 O4W 2.640(8) . ?
Sr1 O1 2.719(6) . ?
O1 C3 1.222(9) . ?
O2 C9 1.239(9) . ?
O3 C15 1.214(10) . ?
O4 C5 1.216(10) . ?
O5 C11 1.241(10) . ?
O6 C18 1.226(9) . ?
O7 C23 1.224(10) . ?
O8 C29 1.229(10) . ?
O9 C37 1.208(11) . ?
O10 C25 1.218(10) . ?
O11 C31 1.250(10) . ?
O12 C39 1.233(10) . ?
O13 S1 1.424(12) . ?
O14 S1 1.280(11) . ?
O15 S1 1.684(13) . ?
O16 S2 1.306(10) . ?
O17 S2 1.502(12) . ?
O18 S2 1.255(10) . ?
S1 C41 1.817(13) . ?
S2 C50 1.802(12) . ?
C1 N1 1.435(10) . ?
C1 N12 1.455(10) 3_677 ?
C2 N11 1.427(10) 3_677 ?
C2 N2 1.432(11) . ?
C3 N3 1.364(9) . ?
C3 N1 1.373(10) . ?
C4 N2 1.424(10) . ?
C4 N1 1.452(9) . ?
C4 C6 1.521(12) . ?
C5 N4 1.357(11) . ?
C5 N2 1.373(10) . ?
C6 N3 1.445(10) . ?
C6 N4 1.447(9) . ?
C7 N3 1.425(10) . ?
C7 N5 1.449(9) . ?
C8 N6 1.435(10) . ?
C8 N4 1.451(10) . ?
C9 N7 1.341(9) . ?
C9 N5 1.349(10) . ?
C10 N6 1.438(10) . ?
C10 N5 1.442(9) . ?
C10 C12 1.551(12) . ?
C11 N8 1.362(11) . ?
C11 N6 1.371(10) . ?
C12 N8 1.440(9) . ?
C12 N7 1.442(10) . ?
C13 N9 1.436(10) . ?
C13 N7 1.438(11) . ?
C14 N8 1.440(10) . ?
C14 N10 1.447(10) . ?
C15 N11 1.365(11) . ?
C15 N9 1.381(11) . ?
C16 N10 1.447(10) . ?
C16 N9 1.468(9) . ?
C16 C19 1.545(11) . ?
C16 C17 1.576(11) . ?
C17 N11 1.449(10) . ?
C17 N12 1.453(10) . ?
C17 C20 1.542(11) . ?
C18 N12 1.353(10) . ?
C18 N10 1.361(10) . ?
C21 N24 1.431(12) 3_777 ?
C21 N13 1.437(12) . ?
C22 N23 1.398(12) 3_777 ?
C22 N14 1.456(12) . ?
C23 N15 1.347(11) . ?
C23 N13 1.371(11) . ?
C24 N13 1.423(11) . ?
C24 N14 1.451(10) . ?
C24 C26 1.521(14) . ?
C25 N14 1.354(12) . ?
C25 N16 1.370(12) . ?
C26 N16 1.450(11) . ?
C26 N15 1.455(11) . ?
C27 N17 1.441(12) . ?
C27 N15 1.441(12) . ?
C28 N16 1.404(13) . ?
C28 N18 1.438(12) . ?
C29 N19 1.353(11) . ?
C29 N17 1.352(11) . ?
C30 N17 1.445(11) . ?
C30 N18 1.463(11) . ?
C30 C32 1.557(14) . ?
C30 C33 1.561(13) . ?
C31 N18 1.345(11) . ?
C31 N20 1.369(11) . ?
C32 N20 1.458(10) . ?
C32 N19 1.466(11) . ?
C32 C34 1.524(12) . ?
C35 N21 1.418(12) . ?
C35 N19 1.454(12) . ?
C36 N20 1.415(12) . ?
C36 N22 1.458(12) . ?
C37 N21 1.375(13) . ?
C37 N23 1.382(11) . ?
C38 N21 1.451(11) . ?
C38 N22 1.454(11) . ?
C38 C40 1.530(14) . ?
C39 N24 1.328(12) . ?
C39 N22 1.375(11) . ?
C40 N23 1.431(11) . ?
C40 N24 1.453(10) . ?
C41 C46 1.320(13) . ?
C41 C42 1.369(13) . ?
C42 C43 1.403(12) . ?
C43 C44 1.375(11) . ?
C44 C45 1.379(11) . ?
C44 C47 1.482(10) . ?
C45 C46 1.383(11) . ?
C47 C52 1.378(11) . ?
C47 C48 1.389(11) . ?
C48 C49 1.399(11) . ?
C49 C50 1.327(13) . ?
C50 C51 1.354(14) . ?
C51 C52 1.420(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Sr1 O2 75.39(18) 3_777 . ?
O12 Sr1 O3W 143.9(2) 3_777 . ?
O2 Sr1 O3W 86.5(3) . . ?
O12 Sr1 O1W 146.4(2) 3_777 . ?
O2 Sr1 O1W 98.6(2) . . ?
O3W Sr1 O1W 66.2(3) . . ?
O12 Sr1 O2W 94.4(2) 3_777 . ?
O2 Sr1 O2W 144.2(2) . . ?
O3W Sr1 O2W 82.2(3) . . ?
O1W Sr1 O2W 107.4(3) . . ?
O12 Sr1 O7 78.5(2) 3_777 . ?
O2 Sr1 O7 76.48(18) . . ?
O3W Sr1 O7 127.7(3) . . ?
O1W Sr1 O7 68.0(2) . . ?
O2W Sr1 O7 135.9(2) . . ?
O12 Sr1 O4W 86.8(3) 3_777 . ?
O2 Sr1 O4W 144.7(3) . . ?
O3W Sr1 O4W 123.2(3) . . ?
O1W Sr1 O4W 79.5(3) . . ?
O2W Sr1 O4W 66.1(3) . . ?
O7 Sr1 O4W 70.1(2) . . ?
O12 Sr1 O1 76.31(18) 3_777 . ?
O2 Sr1 O1 78.26(18) . . ?
O3W Sr1 O1 69.5(2) . . ?
O1W Sr1 O1 135.7(2) . . ?
O2W Sr1 O1 66.0(2) . . ?
O7 Sr1 O1 147.97(18) . . ?
O4W Sr1 O1 127.3(3) . . ?
C3 O1 Sr1 152.3(6) . . ?
C9 O2 Sr1 157.2(6) . . ?
C23 O7 Sr1 153.9(7) . . ?
C39 O12 Sr1 154.9(7) . 3_777 ?
O14 S1 O13 123.5(9) . . ?
O14 S1 O15 104.4(8) . . ?
O13 S1 O15 114.5(8) . . ?
O14 S1 C41 107.9(7) . . ?
O13 S1 C41 103.5(7) . . ?
O15 S1 C41 100.4(6) . . ?
O18 S2 O16 133.9(8) . . ?
O18 S2 O17 96.1(7) . . ?
O16 S2 O17 98.8(8) . . ?
O18 S2 C50 110.6(7) . . ?
O16 S2 C50 109.4(7) . . ?
O17 S2 C50 99.7(6) . . ?
N1 C1 N12 114.1(6) . 3_677 ?
N11 C2 N2 115.1(7) 3_677 . ?
O1 C3 N3 125.7(8) . . ?
O1 C3 N1 126.3(8) . . ?
N3 C3 N1 108.0(7) . . ?
N2 C4 N1 114.9(6) . . ?
N2 C4 C6 104.5(7) . . ?
N1 C4 C6 103.8(7) . . ?
O4 C5 N4 126.3(9) . . ?
O4 C5 N2 125.4(9) . . ?
N4 C5 N2 108.3(8) . . ?
N3 C6 N4 115.0(7) . . ?
N3 C6 C4 103.9(6) . . ?
N4 C6 C4 103.3(7) . . ?
N3 C7 N5 114.0(6) . . ?
N6 C8 N4 113.8(6) . . ?
O2 C9 N7 125.4(8) . . ?
O2 C9 N5 125.5(7) . . ?
N7 C9 N5 109.1(7) . . ?
N6 C10 N5 114.8(7) . . ?
N6 C10 C12 103.4(6) . . ?
N5 C10 C12 102.6(7) . . ?
O5 C11 N8 125.5(8) . . ?
O5 C11 N6 125.3(9) . . ?
N8 C11 N6 109.2(8) . . ?
N8 C12 N7 113.6(6) . . ?
N8 C12 C10 103.8(7) . . ?
N7 C12 C10 103.0(6) . . ?
N9 C13 N7 115.5(7) . . ?
N8 C14 N10 114.4(6) . . ?
O3 C15 N11 127.1(9) . . ?
O3 C15 N9 124.7(9) . . ?
N11 C15 N9 108.2(8) . . ?
N10 C16 N9 113.4(6) . . ?
N10 C16 C19 111.8(7) . . ?
N9 C16 C19 110.7(7) . . ?
N10 C16 C17 102.7(6) . . ?
N9 C16 C17 101.9(6) . . ?
C19 C16 C17 116.0(7) . . ?
N11 C17 N12 112.9(7) . . ?
N11 C17 C20 111.8(7) . . ?
N12 C17 C20 110.3(7) . . ?
N11 C17 C16 103.8(6) . . ?
N12 C17 C16 102.3(6) . . ?
C20 C17 C16 115.3(7) . . ?
O6 C18 N12 126.0(8) . . ?
O6 C18 N10 125.3(8) . . ?
N12 C18 N10 108.6(7) . . ?
N24 C21 N13 115.0(7) 3_777 . ?
N23 C22 N14 114.1(7) 3_777 . ?
O7 C23 N15 125.3(9) . . ?
O7 C23 N13 126.0(10) . . ?
N15 C23 N13 108.8(8) . . ?
N13 C24 N14 115.9(8) . . ?
N13 C24 C26 103.3(8) . . ?
N14 C24 C26 103.2(8) . . ?
O10 C25 N14 127.8(10) . . ?
O10 C25 N16 123.5(11) . . ?
N14 C25 N16 108.7(8) . . ?
N16 C26 N15 113.9(8) . . ?
N16 C26 C24 104.3(8) . . ?
N15 C26 C24 104.0(8) . . ?
N17 C27 N15 114.5(7) . . ?
N16 C28 N18 116.7(8) . . ?
O8 C29 N19 124.7(9) . . ?
O8 C29 N17 125.9(9) . . ?
N19 C29 N17 109.3(8) . . ?
N17 C30 N18 112.9(8) . . ?
N17 C30 C32 103.1(8) . . ?
N18 C30 C32 103.1(7) . . ?
N17 C30 C33 111.1(8) . . ?
N18 C30 C33 110.7(8) . . ?
C32 C30 C33 115.6(9) . . ?
O11 C31 N18 125.2(9) . . ?
O11 C31 N20 124.0(9) . . ?
N18 C31 N20 110.8(8) . . ?
N20 C32 N19 112.3(8) . . ?
N20 C32 C34 110.6(8) . . ?
N19 C32 C34 110.8(8) . . ?
N20 C32 C30 103.5(8) . . ?
N19 C32 C30 102.6(8) . . ?
C34 C32 C30 116.7(9) . . ?
N21 C35 N19 115.7(7) . . ?
N20 C36 N22 113.7(8) . . ?
O9 C37 N21 126.2(9) . . ?
O9 C37 N23 126.0(11) . . ?
N21 C37 N23 107.8(8) . . ?
N21 C38 N22 114.5(7) . . ?
N21 C38 C40 103.9(8) . . ?
N22 C38 C40 104.4(8) . . ?
O12 C39 N24 126.7(9) . . ?
O12 C39 N22 124.0(10) . . ?
N24 C39 N22 109.2(8) . . ?
N23 C40 N24 115.2(8) . . ?
N23 C40 C38 104.0(7) . . ?
N24 C40 C38 102.3(8) . . ?
C46 C41 C42 121.6(11) . . ?
C46 C41 S1 120.4(8) . . ?
C42 C41 S1 117.7(9) . . ?
C41 C42 C43 118.8(10) . . ?
C44 C43 C42 121.6(9) . . ?
C43 C44 C45 115.5(7) . . ?
C43 C44 C47 121.9(7) . . ?
C45 C44 C47 122.6(7) . . ?
C44 C45 C46 123.6(9) . . ?
C41 C46 C45 118.9(10) . . ?
C52 C47 C48 118.0(7) . . ?
C52 C47 C44 120.2(8) . . ?
C48 C47 C44 121.8(7) . . ?
C47 C48 C49 122.0(8) . . ?
C50 C49 C48 118.2(10) . . ?
C49 C50 C51 123.1(11) . . ?
C49 C50 S2 121.0(9) . . ?
C51 C50 S2 115.9(9) . . ?
C50 C51 C52 119.3(10) . . ?
C47 C52 C51 119.5(9) . . ?
C3 N1 C1 121.9(7) . . ?
C3 N1 C4 111.7(7) . . ?
C1 N1 C4 123.2(7) . . ?
C5 N2 C4 111.8(8) . . ?
C5 N2 C2 124.0(8) . . ?
C4 N2 C2 124.2(7) . . ?
C3 N3 C7 122.4(7) . . ?
C3 N3 C6 112.4(7) . . ?
C7 N3 C6 124.6(7) . . ?
C5 N4 C6 111.9(7) . . ?
C5 N4 C8 123.0(7) . . ?
C6 N4 C8 123.9(7) . . ?
C9 N5 C10 112.6(7) . . ?
C9 N5 C7 123.5(6) . . ?
C10 N5 C7 123.6(7) . . ?
C11 N6 C8 123.4(7) . . ?
C11 N6 C10 111.8(7) . . ?
C8 N6 C10 123.2(7) . . ?
C9 N7 C13 122.5(7) . . ?
C9 N7 C12 112.6(7) . . ?
C13 N7 C12 123.6(7) . . ?
C11 N8 C12 111.7(7) . . ?
C11 N8 C14 123.0(7) . . ?
C12 N8 C14 123.5(7) . . ?
C15 N9 C13 120.3(7) . . ?
C15 N9 C16 113.0(7) . . ?
C13 N9 C16 126.4(7) . . ?
C18 N10 C14 121.2(7) . . ?
C18 N10 C16 113.1(7) . . ?
C14 N10 C16 125.6(7) . . ?
C15 N11 C2 120.0(7) . 3_677 ?
C15 N11 C17 113.1(7) . . ?
C2 N11 C17 126.1(7) 3_677 . ?
C18 N12 C17 113.3(7) . . ?
C18 N12 C1 120.3(7) . 3_677 ?
C17 N12 C1 126.4(7) . 3_677 ?
C23 N13 C24 112.4(9) . . ?
C23 N13 C21 122.8(8) . . ?
C24 N13 C21 124.7(8) . . ?
C25 N14 C24 112.3(9) . . ?
C25 N14 C22 123.0(8) . . ?
C24 N14 C22 123.8(9) . . ?
C23 N15 C27 122.1(7) . . ?
C23 N15 C26 110.9(8) . . ?
C27 N15 C26 122.2(9) . . ?
C25 N16 C28 123.2(9) . . ?
C25 N16 C26 111.1(9) . . ?
C28 N16 C26 125.7(9) . . ?
C29 N17 C27 121.7(8) . . ?
C29 N17 C30 112.8(9) . . ?
C27 N17 C30 125.5(8) . . ?
C31 N18 C28 120.6(8) . . ?
C31 N18 C30 111.5(9) . . ?
C28 N18 C30 127.8(8) . . ?
C29 N19 C35 120.9(8) . . ?
C29 N19 C32 111.9(8) . . ?
C35 N19 C32 126.9(9) . . ?
C31 N20 C36 119.9(8) . . ?
C31 N20 C32 110.8(9) . . ?
C36 N20 C32 127.3(8) . . ?
C37 N21 C35 122.6(8) . . ?
C37 N21 C38 111.7(9) . . ?
C35 N21 C38 124.0(9) . . ?
C39 N22 C38 110.6(9) . . ?
C39 N22 C36 123.4(8) . . ?
C38 N22 C36 125.2(8) . . ?
C37 N23 C22 121.0(8) . 3_777 ?
C37 N23 C40 112.3(9) . . ?
C22 N23 C40 124.3(8) 3_777 . ?
C39 N24 C21 123.2(7) . 3_777 ?
C39 N24 C40 113.4(8) . . ?
C21 N24 C40 123.4(8) 3_777 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O1 C3 N3 36.3(16) . . . . ?
Sr1 O1 C3 N1 -144.3(8) . . . . ?
N2 C4 C6 N3 124.2(6) . . . . ?
N1 C4 C6 N3 3.4(7) . . . . ?
N2 C4 C6 N4 3.8(8) . . . . ?
N1 C4 C6 N4 -117.0(6) . . . . ?
Sr1 O2 C9 N7 144.0(10) . . . . ?
Sr1 O2 C9 N5 -35.9(17) . . . . ?
N6 C10 C12 N8 -1.1(8) . . . . ?
N5 C10 C12 N8 -120.8(6) . . . . ?
N6 C10 C12 N7 117.6(6) . . . . ?
N5 C10 C12 N7 -2.1(7) . . . . ?
N10 C16 C17 N11 116.9(6) . . . . ?
N9 C16 C17 N11 -0.7(8) . . . . ?
C19 C16 C17 N11 -120.9(8) . . . . ?
N10 C16 C17 N12 -0.8(7) . . . . ?
N9 C16 C17 N12 -118.3(6) . . . . ?
C19 C16 C17 N12 121.4(8) . . . . ?
N10 C16 C17 C20 -120.5(7) . . . . ?
N9 C16 C17 C20 121.9(7) . . . . ?
C19 C16 C17 C20 1.7(10) . . . . ?
Sr1 O7 C23 N15 -149.2(9) . . . . ?
Sr1 O7 C23 N13 32.7(17) . . . . ?
N13 C24 C26 N16 127.1(7) . . . . ?
N14 C24 C26 N16 6.0(9) . . . . ?
N13 C24 C26 N15 7.4(8) . . . . ?
N14 C24 C26 N15 -113.7(7) . . . . ?
N17 C30 C32 N20 112.5(7) . . . . ?
N18 C30 C32 N20 -5.3(9) . . . . ?
C33 C30 C32 N20 -126.2(8) . . . . ?
N17 C30 C32 N19 -4.5(8) . . . . ?
N18 C30 C32 N19 -122.2(7) . . . . ?
C33 C30 C32 N19 116.8(8) . . . . ?
N17 C30 C32 C34 -125.8(8) . . . . ?
N18 C30 C32 C34 116.5(8) . . . . ?
C33 C30 C32 C34 -4.4(12) . . . . ?
Sr1 O12 C39 N24 40.9(18) 3_777 . . . ?
Sr1 O12 C39 N22 -142.9(10) 3_777 . . . ?
N21 C38 C40 N23 3.9(8) . . . . ?
N22 C38 C40 N23 -116.4(7) . . . . ?
N21 C38 C40 N24 124.1(7) . . . . ?
N22 C38 C40 N24 3.8(9) . . . . ?
O14 S1 C41 C46 31.5(12) . . . . ?
O13 S1 C41 C46 163.9(10) . . . . ?
O15 S1 C41 C46 -77.5(11) . . . . ?
O14 S1 C41 C42 -155.1(10) . . . . ?
O13 S1 C41 C42 -22.7(11) . . . . ?
O15 S1 C41 C42 95.9(10) . . . . ?
C46 C41 C42 C43 0.3(16) . . . . ?
S1 C41 C42 C43 -172.9(7) . . . . ?
C41 C42 C43 C44 1.1(14) . . . . ?
C42 C43 C44 C45 -1.2(12) . . . . ?
C42 C43 C44 C47 178.0(7) . . . . ?
C43 C44 C45 C46 -0.2(12) . . . . ?
C47 C44 C45 C46 -179.3(7) . . . . ?
C42 C41 C46 C45 -1.6(16) . . . . ?
S1 C41 C46 C45 171.5(7) . . . . ?
C44 C45 C46 C41 1.6(14) . . . . ?
C43 C44 C47 C52 171.2(8) . . . . ?
C45 C44 C47 C52 -9.7(11) . . . . ?
C43 C44 C47 C48 -9.1(10) . . . . ?
C45 C44 C47 C48 170.0(7) . . . . ?
C52 C47 C48 C49 1.4(12) . . . . ?
C44 C47 C48 C49 -178.4(7) . . . . ?
C47 C48 C49 C50 -1.2(13) . . . . ?
C48 C49 C50 C51 1.3(15) . . . . ?
C48 C49 C50 S2 179.9(6) . . . . ?
O18 S2 C50 C49 31.7(11) . . . . ?
O16 S2 C50 C49 -171.7(9) . . . . ?
O17 S2 C50 C49 -68.7(10) . . . . ?
O18 S2 C50 C51 -149.7(9) . . . . ?
O16 S2 C50 C51 6.9(11) . . . . ?
O17 S2 C50 C51 109.9(10) . . . . ?
C49 C50 C51 C52 -1.6(16) . . . . ?
S2 C50 C51 C52 179.8(7) . . . . ?
C48 C47 C52 C51 -1.6(12) . . . . ?
C44 C47 C52 C51 178.1(7) . . . . ?
C50 C51 C52 C47 1.7(14) . . . . ?
O1 C3 N1 C1 -15.4(12) . . . . ?
N3 C3 N1 C1 164.0(6) . . . . ?
O1 C3 N1 C4 -175.8(7) . . . . ?
N3 C3 N1 C4 3.6(8) . . . . ?
N12 C1 N1 C3 110.2(8) 3_677 . . . ?
N12 C1 N1 C4 -91.7(9) 3_677 . . . ?
N2 C4 N1 C3 -117.9(8) . . . . ?
C6 C4 N1 C3 -4.4(8) . . . . ?
N2 C4 N1 C1 82.0(9) . . . . ?
C6 C4 N1 C1 -164.5(6) . . . . ?
O4 C5 N2 C4 177.0(8) . . . . ?
N4 C5 N2 C4 -0.4(9) . . . . ?
O4 C5 N2 C2 -1.2(13) . . . . ?
N4 C5 N2 C2 -178.6(7) . . . . ?
N1 C4 N2 C5 110.8(8) . . . . ?
C6 C4 N2 C5 -2.2(8) . . . . ?
N1 C4 N2 C2 -71.0(10) . . . . ?
C6 C4 N2 C2 175.9(7) . . . . ?
N11 C2 N2 C5 -101.4(9) 3_677 . . . ?
N11 C2 N2 C4 80.7(10) 3_677 . . . ?
O1 C3 N3 C7 6.8(12) . . . . ?
N1 C3 N3 C7 -172.7(6) . . . . ?
O1 C3 N3 C6 178.2(7) . . . . ?
N1 C3 N3 C6 -1.2(8) . . . . ?
N5 C7 N3 C3 -102.4(8) . . . . ?
N5 C7 N3 C6 87.2(9) . . . . ?
N4 C6 N3 C3 110.6(8) . . . . ?
C4 C6 N3 C3 -1.5(8) . . . . ?
N4 C6 N3 C7 -78.1(9) . . . . ?
C4 C6 N3 C7 169.8(6) . . . . ?
O4 C5 N4 C6 -174.2(8) . . . . ?
N2 C5 N4 C6 3.2(9) . . . . ?
O4 C5 N4 C8 -5.9(13) . . . . ?
N2 C5 N4 C8 171.4(7) . . . . ?
N3 C6 N4 C5 -116.8(8) . . . . ?
C4 C6 N4 C5 -4.4(8) . . . . ?
N3 C6 N4 C8 75.0(9) . . . . ?
C4 C6 N4 C8 -172.5(7) . . . . ?
N6 C8 N4 C5 108.4(9) . . . . ?
N6 C8 N4 C6 -84.8(9) . . . . ?
O2 C9 N5 C10 179.4(7) . . . . ?
N7 C9 N5 C10 -0.5(9) . . . . ?
O2 C9 N5 C7 -7.3(12) . . . . ?
N7 C9 N5 C7 172.8(7) . . . . ?
N6 C10 N5 C9 -109.7(8) . . . . ?
C12 C10 N5 C9 1.7(8) . . . . ?
N6 C10 N5 C7 77.0(9) . . . . ?
C12 C10 N5 C7 -171.6(7) . . . . ?
N3 C7 N5 C9 102.8(9) . . . . ?
N3 C7 N5 C10 -84.7(9) . . . . ?
O5 C11 N6 C8 9.8(12) . . . . ?
N8 C11 N6 C8 -169.7(7) . . . . ?
O5 C11 N6 C10 175.6(7) . . . . ?
N8 C11 N6 C10 -3.9(9) . . . . ?
N4 C8 N6 C11 -107.4(8) . . . . ?
N4 C8 N6 C10 88.4(9) . . . . ?
N5 C10 N6 C11 114.0(8) . . . . ?
C12 C10 N6 C11 3.0(8) . . . . ?
N5 C10 N6 C8 -80.2(9) . . . . ?
C12 C10 N6 C8 168.8(7) . . . . ?
O2 C9 N7 C13 11.7(12) . . . . ?
N5 C9 N7 C13 -168.4(7) . . . . ?
O2 C9 N7 C12 179.0(7) . . . . ?
N5 C9 N7 C12 -1.1(9) . . . . ?
N9 C13 N7 C9 -111.2(8) . . . . ?
N9 C13 N7 C12 83.0(10) . . . . ?
N8 C12 N7 C9 113.7(8) . . . . ?
C10 C12 N7 C9 2.1(8) . . . . ?
N8 C12 N7 C13 -79.2(9) . . . . ?
C10 C12 N7 C13 169.2(7) . . . . ?
O5 C11 N8 C12 -176.4(7) . . . . ?
N6 C11 N8 C12 3.1(9) . . . . ?
O5 C11 N8 C14 -11.2(12) . . . . ?
N6 C11 N8 C14 168.2(7) . . . . ?
N7 C12 N8 C11 -112.2(8) . . . . ?
C10 C12 N8 C11 -1.1(8) . . . . ?
N7 C12 N8 C14 82.7(9) . . . . ?
C10 C12 N8 C14 -166.2(7) . . . . ?
N10 C14 N8 C11 109.4(8) . . . . ?
N10 C14 N8 C12 -87.1(9) . . . . ?
O3 C15 N9 C13 -2.4(13) . . . . ?
N11 C15 N9 C13 175.5(7) . . . . ?
O3 C15 N9 C16 -176.2(8) . . . . ?
N11 C15 N9 C16 1.7(10) . . . . ?
N7 C13 N9 C15 102.8(9) . . . . ?
N7 C13 N9 C16 -84.3(10) . . . . ?
N10 C16 N9 C15 -110.1(8) . . . . ?
C19 C16 N9 C15 123.4(8) . . . . ?
C17 C16 N9 C15 -0.6(9) . . . . ?
N10 C16 N9 C13 76.5(10) . . . . ?
C19 C16 N9 C13 -50.0(11) . . . . ?
C17 C16 N9 C13 -173.9(7) . . . . ?
O6 C18 N10 C14 2.1(11) . . . . ?
N12 C18 N10 C14 -174.9(6) . . . . ?
O6 C18 N10 C16 178.7(7) . . . . ?
N12 C18 N10 C16 1.7(8) . . . . ?
N8 C14 N10 C18 -100.2(8) . . . . ?
N8 C14 N10 C16 83.7(9) . . . . ?
N9 C16 N10 C18 108.6(7) . . . . ?
C19 C16 N10 C18 -125.5(7) . . . . ?
C17 C16 N10 C18 -0.5(8) . . . . ?
N9 C16 N10 C14 -75.0(9) . . . . ?
C19 C16 N10 C14 50.9(10) . . . . ?
C17 C16 N10 C14 175.9(6) . . . . ?
O3 C15 N11 C2 5.4(14) . . . 3_677 ?
N9 C15 N11 C2 -172.4(7) . . . 3_677 ?
O3 C15 N11 C17 175.7(9) . . . . ?
N9 C15 N11 C17 -2.2(10) . . . . ?
N12 C17 N11 C15 111.8(8) . . . . ?
C20 C17 N11 C15 -123.1(8) . . . . ?
C16 C17 N11 C15 1.8(9) . . . . ?
N12 C17 N11 C2 -78.6(10) . . . 3_677 ?
C20 C17 N11 C2 46.4(11) . . . 3_677 ?
C16 C17 N11 C2 171.3(7) . . . 3_677 ?
O6 C18 N12 C17 -179.3(7) . . . . ?
N10 C18 N12 C17 -2.2(9) . . . . ?
O6 C18 N12 C1 3.9(12) . . . 3_677 ?
N10 C18 N12 C1 -179.1(6) . . . 3_677 ?
N11 C17 N12 C18 -109.1(8) . . . . ?
C20 C17 N12 C18 125.0(8) . . . . ?
C16 C17 N12 C18 1.8(8) . . . . ?
N11 C17 N12 C1 67.5(10) . . . 3_677 ?
C20 C17 N12 C1 -58.4(10) . . . 3_677 ?
C16 C17 N12 C1 178.5(7) . . . 3_677 ?
O7 C23 N13 C24 178.3(8) . . . . ?
N15 C23 N13 C24 -0.1(9) . . . . ?
O7 C23 N13 C21 3.0(13) . . . . ?
N15 C23 N13 C21 -175.4(7) . . . . ?
N14 C24 N13 C23 107.3(10) . . . . ?
C26 C24 N13 C23 -4.8(9) . . . . ?
N14 C24 N13 C21 -77.5(11) . . . . ?
C26 C24 N13 C21 170.5(8) . . . . ?
N24 C21 N13 C23 -97.7(9) 3_777 . . . ?
N24 C21 N13 C24 87.5(10) 3_777 . . . ?
O10 C25 N14 C24 -174.2(9) . . . . ?
N16 C25 N14 C24 3.6(10) . . . . ?
O10 C25 N14 C22 -5.0(15) . . . . ?
N16 C25 N14 C22 172.8(8) . . . . ?
N13 C24 N14 C25 -118.2(10) . . . . ?
C26 C24 N14 C25 -6.1(9) . . . . ?
N13 C24 N14 C22 72.7(12) . . . . ?
C26 C24 N14 C22 -175.1(8) . . . . ?
N23 C22 N14 C25 109.4(10) 3_777 . . . ?
N23 C22 N14 C24 -82.7(11) 3_777 . . . ?
O7 C23 N15 C27 -17.0(13) . . . . ?
N13 C23 N15 C27 161.4(7) . . . . ?
O7 C23 N15 C26 -173.0(8) . . . . ?
N13 C23 N15 C26 5.4(9) . . . . ?
N17 C27 N15 C23 113.1(9) . . . . ?
N17 C27 N15 C26 -93.5(10) . . . . ?
N16 C26 N15 C23 -121.0(9) . . . . ?
C24 C26 N15 C23 -8.1(9) . . . . ?
N16 C26 N15 C27 83.1(11) . . . . ?
C24 C26 N15 C27 -164.0(7) . . . . ?
O10 C25 N16 C28 -2.1(14) . . . . ?
N14 C25 N16 C28 179.9(8) . . . . ?
O10 C25 N16 C26 178.6(8) . . . . ?
N14 C25 N16 C26 0.7(10) . . . . ?
N18 C28 N16 C25 -102.5(10) . . . . ?
N18 C28 N16 C26 76.7(12) . . . . ?
N15 C26 N16 C25 108.4(10) . . . . ?
C24 C26 N16 C25 -4.3(9) . . . . ?
N15 C26 N16 C28 -70.8(12) . . . . ?
C24 C26 N16 C28 176.4(8) . . . . ?
O8 C29 N17 C27 -0.2(13) . . . . ?
N19 C29 N17 C27 -177.1(7) . . . . ?
O8 C29 N17 C30 178.4(8) . . . . ?
N19 C29 N17 C30 1.5(10) . . . . ?
N15 C27 N17 C29 -99.5(10) . . . . ?
N15 C27 N17 C30 82.1(11) . . . . ?
N18 C30 N17 C29 112.7(9) . . . . ?
C32 C30 N17 C29 2.1(9) . . . . ?
C33 C30 N17 C29 -122.2(10) . . . . ?
N18 C30 N17 C27 -68.8(12) . . . . ?
C32 C30 N17 C27 -179.3(8) . . . . ?
C33 C30 N17 C27 56.3(13) . . . . ?
O11 C31 N18 C28 -3.9(15) . . . . ?
N20 C31 N18 C28 174.7(8) . . . . ?
O11 C31 N18 C30 179.9(9) . . . . ?
N20 C31 N18 C30 -1.5(11) . . . . ?
N16 C28 N18 C31 96.4(11) . . . . ?
N16 C28 N18 C30 -88.1(12) . . . . ?
N17 C30 N18 C31 -106.3(10) . . . . ?
C32 C30 N18 C31 4.3(10) . . . . ?
C33 C30 N18 C31 128.5(10) . . . . ?
N17 C30 N18 C28 77.9(12) . . . . ?
C32 C30 N18 C28 -171.5(9) . . . . ?
C33 C30 N18 C28 -47.3(14) . . . . ?
O8 C29 N19 C35 3.3(13) . . . . ?
N17 C29 N19 C35 -179.8(7) . . . . ?
O8 C29 N19 C32 178.3(7) . . . . ?
N17 C29 N19 C32 -4.8(10) . . . . ?
N21 C35 N19 C29 95.4(10) . . . . ?
N21 C35 N19 C32 -78.7(11) . . . . ?
N20 C32 N19 C29 -104.7(9) . . . . ?
C34 C32 N19 C29 131.0(9) . . . . ?
C30 C32 N19 C29 5.8(9) . . . . ?
N20 C32 N19 C35 69.9(11) . . . . ?
C34 C32 N19 C35 -54.4(12) . . . . ?
C30 C32 N19 C35 -179.6(8) . . . . ?
O11 C31 N20 C36 11.5(14) . . . . ?
N18 C31 N20 C36 -167.1(8) . . . . ?
O11 C31 N20 C32 176.3(9) . . . . ?
N18 C31 N20 C32 -2.3(11) . . . . ?
N22 C36 N20 C31 -108.2(9) . . . . ?
N22 C36 N20 C32 89.8(11) . . . . ?
N19 C32 N20 C31 114.7(10) . . . . ?
C34 C32 N20 C31 -120.9(10) . . . . ?
C30 C32 N20 C31 4.8(10) . . . . ?
N19 C32 N20 C36 -82.0(11) . . . . ?
C34 C32 N20 C36 42.4(14) . . . . ?
C30 C32 N20 C36 168.1(9) . . . . ?
O9 C37 N21 C35 10.9(14) . . . . ?
N23 C37 N21 C35 -168.1(8) . . . . ?
O9 C37 N21 C38 176.4(8) . . . . ?
N23 C37 N21 C38 -2.7(10) . . . . ?
N19 C35 N21 C37 -108.8(10) . . . . ?
N19 C35 N21 C38 87.6(11) . . . . ?
N22 C38 N21 C37 112.3(10) . . . . ?
C40 C38 N21 C37 -0.8(9) . . . . ?
N22 C38 N21 C35 -82.4(11) . . . . ?
C40 C38 N21 C35 164.4(8) . . . . ?
O12 C39 N22 C38 -176.9(8) . . . . ?
N24 C39 N22 C38 -0.1(9) . . . . ?
O12 C39 N22 C36 -6.4(13) . . . . ?
N24 C39 N22 C36 170.4(8) . . . . ?
N21 C38 N22 C39 -115.4(10) . . . . ?
C40 C38 N22 C39 -2.5(9) . . . . ?
N21 C38 N22 C36 74.3(12) . . . . ?
C40 C38 N22 C36 -172.8(8) . . . . ?
N20 C36 N22 C39 112.3(9) . . . . ?
N20 C36 N22 C38 -78.6(11) . . . . ?
O9 C37 N23 C22 -10.5(14) . . . 3_777 ?
N21 C37 N23 C22 168.6(8) . . . 3_777 ?
O9 C37 N23 C40 -173.6(8) . . . . ?
N21 C37 N23 C40 5.5(9) . . . . ?
N24 C40 N23 C37 -117.0(9) . . . . ?
C38 C40 N23 C37 -5.8(9) . . . . ?
N24 C40 N23 C22 80.6(11) . . . 3_777 ?
C38 C40 N23 C22 -168.3(8) . . . 3_777 ?
O12 C39 N24 C21 1.3(14) . . . 3_777 ?
N22 C39 N24 C21 -175.4(7) . . . 3_777 ?
O12 C39 N24 C40 179.7(8) . . . . ?
N22 C39 N24 C40 3.0(10) . . . . ?
N23 C40 N24 C39 107.8(10) . . . . ?
C38 C40 N24 C39 -4.3(9) . . . . ?
N23 C40 N24 C21 -73.9(11) . . . 3_777 ?
C38 C40 N24 C21 174.0(8) . . . 3_777 ?

_refine_diff_density_max         2.157
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.106



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 74 11 ' '
2 0.008 0.010 0.462 2040 496 ' '
3 0.500 0.000 1.000 71 10 ' '
4 0.000 0.500 0.500 74 11 ' '
5 0.500 0.500 0.500 71 10 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
